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SIAL-ZINC04517653

 MMsINC code: MMs03916391
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)=14.9815 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: 0.0902502  Sterimol/B1: 2.45664  Sterimol/B2: 3.54266  Sterimol/B3: 4.21568
  Sterimol/B4: 7.36728  Sterimol/L: 15.1541 
 
 Surface and Volume Properties
  Accessible surface: 489.677  Positive charged surface: 321.155  Negative charged surface: 168.523  Volume: 253.875
  Hydrophobic surface: 126.803  Hydrophilic surface: 362.874
 
 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


MMs03916392
SIAL-ZINC04517653