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CHEMDIV-ZINC00339866

 MMsINC code: MMs00849520
Type: Neutral
Formula: C9H16N4O2
SMILES:   O=C1N(C2N(C)C(=O)NC2N1CC)CC
InChI:   InChI=1/C9H16N4O2/c1-4-12-6-7(11(3)8(14)10-6)13(5-2)9(12)15/h6-7H,4-5H2,1-3H3,(H,10,14)/t6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=-20.4954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.253 g/mol  logS: -0.01371  SlogP: 0.071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158251  Sterimol/B1: 2.42531  Sterimol/B2: 4.05513  Sterimol/B3: 4.50514
  Sterimol/B4: 5.59525  Sterimol/L: 11.2181 
 
 Surface and Volume Properties
  Accessible surface: 404.966  Positive charged surface: 305.595  Negative charged surface: 99.3707  Volume: 203.5
  Hydrophobic surface: 263.968  Hydrophilic surface: 140.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.