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CHEMDIV-ZINC02480727

 MMsINC code: MMs00880108
Type: Neutral
Formula: C8H14N4O2
SMILES:   O=C1NC2NC(=O)NC2N1C(CC)C
InChI:   InChI=1/C8H14N4O2/c1-3-4(2)12-6-5(10-8(12)14)9-7(13)11-6/h4-6H,3H2,1-2H3,(H,10,14)(H2,9,11,13)/t4-,5+,6-/m1/s1

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Potential Energy
Epot(MMFF94)=-27.0464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.226 g/mol  logS: -0.42746  SlogP: -0.2249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262215  Sterimol/B1: 2.20658  Sterimol/B2: 2.51995  Sterimol/B3: 4.90608
  Sterimol/B4: 5.48092  Sterimol/L: 10.415 
 
 Surface and Volume Properties
  Accessible surface: 377.46  Positive charged surface: 264.04  Negative charged surface: 113.42  Volume: 181.375
  Hydrophobic surface: 164.143  Hydrophilic surface: 213.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.