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PUBCHEM-ZINC05392898

 MMsINC code: MMs03256054
Type: Ionized
Formula: C9H10N5O3-
SMILES:   O1CC(O)C([O-])C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C9H10N5O3/c10-7-5-8(12-2-11-7)14(3-13-5)9-6(16)4(15)1-17-9/h2-4,6,9,15H,1H2,(H2,10,11,12)/q-1/t4-,6+,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.211 g/mol  logS: -1.23674  SlogP: -0.8072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743437  Sterimol/B1: 2.53102  Sterimol/B2: 3.25613  Sterimol/B3: 4.11255
  Sterimol/B4: 5.78625  Sterimol/L: 13.2058 
 
 Surface and Volume Properties
  Accessible surface: 410.492  Positive charged surface: 289.093  Negative charged surface: 121.398  Volume: 196.375
  Hydrophobic surface: 160.076  Hydrophilic surface: 250.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 1  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs03256053
PUBCHEM-ZINC05392898