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NCID-ZINC01589384

 MMsINC code: MMs02244700
Type: Ionized
Formula: C5H13N4O2+
SMILES:   O=C([O-])C([NH3+])CCNC(=[NH2+])N
InChI:   InChI=1/C5H12N4O2/c6-3(4(10)11)1-2-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/p+1/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=-55.9252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.185 g/mol  logS: -0.01172  SlogP: -5.5997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672285  Sterimol/B1: 2.76688  Sterimol/B2: 3.00964  Sterimol/B3: 3.37293
  Sterimol/B4: 3.76549  Sterimol/L: 12.1876 
 
 Surface and Volume Properties
  Accessible surface: 362.135  Positive charged surface: 273.771  Negative charged surface: 88.3638  Volume: 153.375
  Hydrophobic surface: 69.2915  Hydrophilic surface: 292.8435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 4
  Chiral centers: 1
 
 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:


MMs02244699
NCID-ZINC01589384