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PUBCHEM-ZINC05927734

 MMsINC code: MMs03447644
Type: Neutral
Formula: C9H11N5O2
SMILES:   OC(=O)CCCn1c2ncnc(N)c2nc1
InChI:   InChI=1/C9H11N5O2/c10-8-7-9(12-4-11-8)14(5-13-7)3-1-2-6(15)16/h4-5H,1-3H2,(H,15,16)(H2,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.22 g/mol  logS: -1.47762  SlogP: 0.5397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715417  Sterimol/B1: 2.53898  Sterimol/B2: 2.80861  Sterimol/B3: 4.08918
  Sterimol/B4: 6.58429  Sterimol/L: 14.2203 
 
 Surface and Volume Properties
  Accessible surface: 424.477  Positive charged surface: 319.408  Negative charged surface: 105.069  Volume: 195.625
  Hydrophobic surface: 171.611  Hydrophilic surface: 252.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03447645
PUBCHEM-ZINC05927734