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PUBCHEM-ZINC06001135

 MMsINC code: MMs03484036
Type: Neutral
Formula: C8H14N4O2
SMILES:   O=C1NC(=O)N(CCN(C)C)C(N)=C1
InChI:   InChI=1/C8H14N4O2/c1-11(2)3-4-12-6(9)5-7(13)10-8(12)14/h5H,3-4,9H2,1-2H3,(H,10,13,14)

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Potential Energy
Epot(MMFF94)=-6.14668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.226 g/mol  logS: -0.25107  SlogP: -1.1001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940355  Sterimol/B1: 2.64446  Sterimol/B2: 3.27389  Sterimol/B3: 3.78001
  Sterimol/B4: 5.01349  Sterimol/L: 12.6304 
 
 Surface and Volume Properties
  Accessible surface: 389.729  Positive charged surface: 296.112  Negative charged surface: 93.6168  Volume: 184.875
  Hydrophobic surface: 217.037  Hydrophilic surface: 172.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03484037
PUBCHEM-ZINC06001135