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NCID-ZINC01698581

 MMsINC code: MMs02328849
Type: Neutral
Formula: C10H13N5
SMILES:   n1c2c(nc(C)c1C)ncnc2N(C)C
InChI:   InChI=1/C10H13N5/c1-6-7(2)14-9-8(13-6)10(15(3)4)12-5-11-9/h5H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.249 g/mol  logS: -1.68945  SlogP: 1.10264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457035  Sterimol/B1: 2.33264  Sterimol/B2: 2.53147  Sterimol/B3: 3.39592
  Sterimol/B4: 6.96163  Sterimol/L: 11.6957 
 
 Surface and Volume Properties
  Accessible surface: 406.716  Positive charged surface: 324.66  Negative charged surface: 82.0555  Volume: 200.25
  Hydrophobic surface: 310.315  Hydrophilic surface: 96.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.