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CHEMDIV-ZINC04008772

 MMsINC code: MMs00922697
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)=23.8679 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: 0.289382  Sterimol/B1: 2.13566  Sterimol/B2: 2.44037  Sterimol/B3: 4.2455
  Sterimol/B4: 5.77182  Sterimol/L: 10.5031 
 
 Surface and Volume Properties
  Accessible surface: 377.553  Positive charged surface: 260.447  Negative charged surface: 117.106  Volume: 181
  Hydrophobic surface: 153.806  Hydrophilic surface: 223.747
 
 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.