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PUBCHEM-ZINC01574901

 MMsINC code: MMs02815037
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)=43.3334 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: 0.0698095  Sterimol/B1: 2.54017  Sterimol/B2: 3.15031  Sterimol/B3: 4.02896
  Sterimol/B4: 5.8769  Sterimol/L: 13.1656 
 
 Surface and Volume Properties
  Accessible surface: 409.746  Positive charged surface: 294.459  Negative charged surface: 115.287  Volume: 195.75
  Hydrophobic surface: 170.228  Hydrophilic surface: 239.518
 
 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:


MMs02815036
PUBCHEM-ZINC01574901