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IBS-ZINC04812944

 MMsINC code: MMs01896561
Type: Ionized
Formula: C13H21N4O3+
SMILES:   O=C\1N(CC=C)C(=O)NC(=O)/C/1=C\NCCC[NH+](C)C
InChI:   InChI=1/C13H20N4O3/c1-4-7-17-12(19)10(11(18)15-13(17)20)9-14-6-5-8-16(2)3/h4,9,14H,1,5-8H2,2-3H3,(H,15,18,20)/p+1/b10-9+

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Potential Energy
Epot(MMFF94)=-18.2085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.336 g/mol  logS: -1.0424  SlogP: -1.7411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277918  Sterimol/B1: 2.60041  Sterimol/B2: 3.41617  Sterimol/B3: 3.55428
  Sterimol/B4: 5.44346  Sterimol/L: 17.3839 
 
 Surface and Volume Properties
  Accessible surface: 551.311  Positive charged surface: 412.734  Negative charged surface: 138.577  Volume: 280.625
  Hydrophobic surface: 288.524  Hydrophilic surface: 262.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01896558
IBS-ZINC04812944