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NCID-ZINC01717593

 MMsINC code: MMs02343000
Type: Ionized
Formula: C6H13N4O2+
SMILES:   O=C1N(C)C(=O)N(C)C(N)C1[NH3+]
InChI:   InChI=1/C6H12N4O2/c1-9-4(8)3(7)5(11)10(2)6(9)12/h3-4H,7-8H2,1-2H3/p+1/t3-,4-/m0/s1

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Potential Energy
Epot(MMFF94)=-9.9904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.196 g/mol  logS: 0.83244  SlogP: -2.5945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197981  Sterimol/B1: 2.37886  Sterimol/B2: 2.94476  Sterimol/B3: 3.6012
  Sterimol/B4: 6.94409  Sterimol/L: 8.62561 
 
 Surface and Volume Properties
  Accessible surface: 348.066  Positive charged surface: 292.591  Negative charged surface: 55.4746  Volume: 160.5
  Hydrophobic surface: 179.979  Hydrophilic surface: 168.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02342999
NCID-ZINC01717593