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PUBCHEM-ZINC06208750

 MMsINC code: MMs03616032
Type: Neutral
Formula: C12H19N5O3
SMILES:   OC=1N(C)C(=O)NC(=O)C=1\C=N\CCN1CCNCC1
InChI:   InChI=1/C12H19N5O3/c1-16-11(19)9(10(18)15-12(16)20)8-14-4-7-17-5-2-13-3-6-17/h8,13,19H,2-7H2,1H3,(H,15,18,20)/b14-8+

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Potential Energy
Epot(MMFF94)=43.3754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.316 g/mol  logS: -0.22093  SlogP: -1.0864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514522  Sterimol/B1: 2.62548  Sterimol/B2: 3.45964  Sterimol/B3: 3.52389
  Sterimol/B4: 5.36887  Sterimol/L: 16.7214 
 
 Surface and Volume Properties
  Accessible surface: 517.451  Positive charged surface: 433.549  Negative charged surface: 83.9019  Volume: 261.5
  Hydrophobic surface: 320.532  Hydrophilic surface: 196.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03616033
PUBCHEM-ZINC06208750