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PUBCHEM-ZINC05615253

 MMsINC code: MMs03325255
Type: Neutral
Formula: C12H18N5O7P
SMILES:   P(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(OC)(OC)=O
InChI:   InChI=1/C12H18N5O7P/c1-21-25(20,22-2)23-3-6-8(18)9(19)12(24-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,3H2,1-2H3,(H2,13,14,15)/t6-,8-,9-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.278 g/mol  logS: -1.44062  SlogP: -1.5295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981274  Sterimol/B1: 2.36209  Sterimol/B2: 4.01639  Sterimol/B3: 5.26739
  Sterimol/B4: 5.78696  Sterimol/L: 16.4467 
 
 Surface and Volume Properties
  Accessible surface: 591.139  Positive charged surface: 459.632  Negative charged surface: 131.506  Volume: 306.25
  Hydrophobic surface: 293.637  Hydrophilic surface: 297.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03325256
PUBCHEM-ZINC05615253