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SIAL-ZINC04517660

 MMsINC code: MMs03916393
Type: Neutral
Formula: C10H12N5O7P
SMILES:   P1(OC2C(OC(N3c4ncnc(N)c4NC3=O)C2O)CO1)(O)=O
InChI:   InChI=1/C10H12N5O7P/c11-7-4-8(13-2-12-7)15(10(17)14-4)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,14,17)(H,18,19)(H2,11,12,13)/t3-,5+,6-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.5181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.208 g/mol  logS: -0.79555  SlogP: -2.0579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128945  Sterimol/B1: 2.41521  Sterimol/B2: 2.7419  Sterimol/B3: 4.90032
  Sterimol/B4: 7.58435  Sterimol/L: 13.8269 
 
 Surface and Volume Properties
  Accessible surface: 489.393  Positive charged surface: 317.118  Negative charged surface: 172.275  Volume: 253
  Hydrophobic surface: 116.771  Hydrophilic surface: 372.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  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


MMs03916394
SIAL-ZINC04517660