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NCID-ZINC01755468

 MMsINC code: MMs02364363
Type: Ionized
Formula: C7H13N4O2+
SMILES:   O=C1NC(=O)NC=C1CNCC[NH3+]
InChI:   InChI=1/C7H12N4O2/c8-1-2-9-3-5-4-10-7(13)11-6(5)12/h4,9H,1-3,8H2,(H2,10,11,12,13)/p+1

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Potential Energy
Epot(MMFF94)=-17.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.207 g/mol  logS: 0.14345  SlogP: -2.4588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562632  Sterimol/B1: 2.53504  Sterimol/B2: 3.05812  Sterimol/B3: 3.43103
  Sterimol/B4: 4.96746  Sterimol/L: 13.5966 
 
 Surface and Volume Properties
  Accessible surface: 393.657  Positive charged surface: 297.798  Negative charged surface: 95.8594  Volume: 172.375
  Hydrophobic surface: 140.566  Hydrophilic surface: 253.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs02364362
NCID-ZINC01755468