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KEYORGANICS-ZINC04072974

 MMsINC code: MMs02121032
Type: Neutral
Formula: C12H13N5O2
SMILES:   O(C(=O)c1nnn(c1)-c1nc(c2CCCc2n1)C)C
InChI:   InChI=1/C12H13N5O2/c1-7-8-4-3-5-9(8)14-12(13-7)17-6-10(15-16-17)11(18)19-2/h6H,3-5H2,1-2H3

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Potential Energy
Epot(MMFF94)=64.0014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.269 g/mol  logS: -1.98528  SlogP: 0.64096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154669  Sterimol/B1: 2.07026  Sterimol/B2: 2.61043  Sterimol/B3: 2.88977
  Sterimol/B4: 7.00706  Sterimol/L: 16.4937 
 
 Surface and Volume Properties
  Accessible surface: 488.793  Positive charged surface: 321.108  Negative charged surface: 167.685  Volume: 236.25
  Hydrophobic surface: 349.298  Hydrophilic surface: 139.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.