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PUBCHEM-ZINC04824607

 MMsINC code: MMs03175801
Type: Neutral
Formula: C11H13N3O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncccc2nc1
InChI:   InChI=1/C11H13N3O4/c15-4-7-8(16)9(17)11(18-7)14-5-13-6-2-1-3-12-10(6)14/h1-3,5,7-9,11,15-17H,4H2/t7-,8+,9+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.242 g/mol  logS: -1.2421  SlogP: -0.8617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631371  Sterimol/B1: 3.20949  Sterimol/B2: 3.45087  Sterimol/B3: 3.88107
  Sterimol/B4: 4.81731  Sterimol/L: 13.3015 
 
 Surface and Volume Properties
  Accessible surface: 437.005  Positive charged surface: 311.725  Negative charged surface: 125.28  Volume: 217.375
  Hydrophobic surface: 253.681  Hydrophilic surface: 183.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03175802
PUBCHEM-ZINC04824607