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NCID-ZINC04962568

 MMsINC code: MMs02419272
Type: Neutral
Formula: C10H17N5O2
SMILES:   O(C(=O)c1n[nH]c(CCC)c1N=NN(C)C)C
InChI:   InChI=1/C10H17N5O2/c1-5-6-7-8(13-14-15(2)3)9(12-11-7)10(16)17-4/h5-6H2,1-4H3,(H,11,12)/b14-13+

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Potential Energy
Epot(MMFF94)=62.2978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.279 g/mol  logS: -1.22776  SlogP: 1.70907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513905  Sterimol/B1: 2.4603  Sterimol/B2: 3.27855  Sterimol/B3: 5.08892
  Sterimol/B4: 5.61673  Sterimol/L: 13.3402 
 
 Surface and Volume Properties
  Accessible surface: 492.582  Positive charged surface: 414.19  Negative charged surface: 78.3922  Volume: 232.5
  Hydrophobic surface: 373.636  Hydrophilic surface: 118.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.