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KEYORGANICS-ZINC01393398

 MMsINC code: MMs02101360
Type: Neutral
Formula: C7H8N4
SMILES:   n12nc(cc1N=CC=C2N)C
InChI:   InChI=1/C7H8N4/c1-5-4-7-9-3-2-6(8)11(7)10-5/h2-4H,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.169 g/mol  logS: -0.96395  SlogP: 0.66452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138772  Sterimol/B1: 2.09799  Sterimol/B2: 2.51203  Sterimol/B3: 3.60127
  Sterimol/B4: 4.26902  Sterimol/L: 10.5243 
 
 Surface and Volume Properties
  Accessible surface: 331.277  Positive charged surface: 216.525  Negative charged surface: 114.752  Volume: 141.75
  Hydrophobic surface: 214.281  Hydrophilic surface: 116.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.