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NCID-ZINC01591861

 MMsINC code: MMs02246401
Type: Ionized
Formula: C7H12N3O2+
SMILES:   O=C1NC(=O)NC=C1C[NH+](C)C
InChI:   InChI=1/C7H11N3O2/c1-10(2)4-5-3-8-7(12)9-6(5)11/h3H,4H2,1-2H3,(H2,8,9,11,12)/p+1

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Potential Energy
Epot(MMFF94)=-24.7655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.192 g/mol  logS: -0.29614  SlogP: -2.1458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102945  Sterimol/B1: 2.24737  Sterimol/B2: 2.45307  Sterimol/B3: 3.88263
  Sterimol/B4: 5.07295  Sterimol/L: 11.6456 
 
 Surface and Volume Properties
  Accessible surface: 357.048  Positive charged surface: 272.025  Negative charged surface: 85.0224  Volume: 164.25
  Hydrophobic surface: 153.051  Hydrophilic surface: 203.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02246400
NCID-ZINC01591861