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NCID-ZINC05758695

 MMsINC code: MMs02494914
Type: Neutral
Formula: C11H18N3O8P
SMILES:   P(OCC1OC(N2C=CC(=NC2=O)N)C(O)C1O)(OC)(OC)=O
InChI:   InChI=1/C11H18N3O8P/c1-19-23(18,20-2)21-5-6-8(15)9(16)10(22-6)14-4-3-7(12)13-11(14)17/h3-4,6,8-10,15-16H,5H2,1-2H3,(H2,12,13,17)/t6-,8+,9+,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.252 g/mol  logS: -0.55035  SlogP: -1.9131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108354  Sterimol/B1: 2.48647  Sterimol/B2: 2.7279  Sterimol/B3: 5.25542
  Sterimol/B4: 7.29268  Sterimol/L: 15.6178 
 
 Surface and Volume Properties
  Accessible surface: 555.772  Positive charged surface: 407.902  Negative charged surface: 147.87  Volume: 284
  Hydrophobic surface: 310.6  Hydrophilic surface: 245.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 9  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: no related molecules available.