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ASINEX-ZINC00085329

 MMsINC code: MMs00072213
Type: Neutral
Formula: C6H10N4O2
SMILES:   O=C1NC2NC(=O)NC2N1CC
InChI:   InChI=1/C6H10N4O2/c1-2-10-4-3(8-6(10)12)7-5(11)9-4/h3-4H,2H2,1H3,(H,8,12)(H2,7,9,11)/t3-,4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.29745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.172 g/mol  logS: 0.10152  SlogP: -1.0035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109894  Sterimol/B1: 2.44076  Sterimol/B2: 3.35512  Sterimol/B3: 3.39177
  Sterimol/B4: 4.8229  Sterimol/L: 10.3443 
 
 Surface and Volume Properties
  Accessible surface: 336.055  Positive charged surface: 234.128  Negative charged surface: 101.927  Volume: 148.75
  Hydrophobic surface: 119.549  Hydrophilic surface: 216.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.