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IBS-ZINC00039529

 MMsINC code: MMs01728599
Type: Neutral
Formula: C6H10N4O2
SMILES:   O=C1N(C)C(=O)N(C)C(N)=C1N
InChI:   InChI=1/C6H10N4O2/c1-9-4(8)3(7)5(11)10(2)6(9)12/h7-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.172 g/mol  logS: -0.0041  SlogP: -1.4033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336669  Sterimol/B1: 2.30189  Sterimol/B2: 2.37421  Sterimol/B3: 2.51315
  Sterimol/B4: 6.92598  Sterimol/L: 9.46167 
 
 Surface and Volume Properties
  Accessible surface: 332.302  Positive charged surface: 262.838  Negative charged surface: 69.4648  Volume: 148.875
  Hydrophobic surface: 154.23  Hydrophilic surface: 178.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.