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PUBCHEM-ZINC06378887

 MMsINC code: MMs03692177
Type: Neutral
Formula: C12H18N4O3
SMILES:   OC=1N(CC=C)C(=O)NC(=O)C=1\C=N\CCN(C)C
InChI:   InChI=1/C12H18N4O3/c1-4-6-16-11(18)9(10(17)14-12(16)19)8-13-5-7-15(2)3/h4,8,18H,1,5-7H2,2-3H3,(H,14,17,19)/b13-8+

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Potential Energy
Epot(MMFF94)=23.6093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.301 g/mol  logS: -0.80138  SlogP: 0.1262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582072  Sterimol/B1: 2.85325  Sterimol/B2: 2.92393  Sterimol/B3: 3.86144
  Sterimol/B4: 6.3175  Sterimol/L: 15.2907 
 
 Surface and Volume Properties
  Accessible surface: 515.221  Positive charged surface: 400.41  Negative charged surface: 114.811  Volume: 255.125
  Hydrophobic surface: 304.206  Hydrophilic surface: 211.015
 
 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


MMs03692178
PUBCHEM-ZINC06378887