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NCID-ZINC01859453

 MMsINC code: MMs02373136
Type: Neutral
Formula: C11H16N5O7P
SMILES:   P(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(OC)(O)=O
InChI:   InChI=1/C11H16N5O7P/c1-21-24(19,20)22-2-5-7(17)8(18)11(23-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H,19,20)(H2,12,13,14)/t5-,7+,8+,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.251 g/mol  logS: -1.09544  SlogP: -2.1836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580745  Sterimol/B1: 2.55884  Sterimol/B2: 3.0733  Sterimol/B3: 3.80567
  Sterimol/B4: 7.99802  Sterimol/L: 15.9833 
 
 Surface and Volume Properties
  Accessible surface: 570.224  Positive charged surface: 418.396  Negative charged surface: 151.827  Volume: 286.5
  Hydrophobic surface: 222.118  Hydrophilic surface: 348.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02373137
NCID-ZINC01859453