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PUBCHEM-ZINC06168130

 MMsINC code: MMs03576655
Type: Neutral
Formula: C9H11N5O2
SMILES:   OC(=O)C(Nc1ncnc2[nH]cnc12)CC
InChI:   InChI=1/C9H11N5O2/c1-2-5(9(15)16)14-8-6-7(11-3-10-6)12-4-13-8/h3-5H,2H2,1H3,(H,15,16)(H2,10,11,12,13,14)/t5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.22 g/mol  logS: -2.10448  SlogP: 0.628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103708  Sterimol/B1: 2.31424  Sterimol/B2: 2.57912  Sterimol/B3: 4.15354
  Sterimol/B4: 6.13645  Sterimol/L: 12.2891 
 
 Surface and Volume Properties
  Accessible surface: 406.62  Positive charged surface: 305.261  Negative charged surface: 101.359  Volume: 194
  Hydrophobic surface: 186.628  Hydrophilic surface: 219.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03576656
PUBCHEM-ZINC06168130