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PUBCHEM-ZINC05828708

 MMsINC code: MMs03404129
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-/m1/s1

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Potential Energy
Epot(MMFF94)=-86.0842 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: 0.0962813  Sterimol/B1: 2.55303  Sterimol/B2: 2.68029  Sterimol/B3: 3.3412
  Sterimol/B4: 4.87759  Sterimol/L: 10.7499 
 
 Surface and Volume Properties
  Accessible surface: 341.735  Positive charged surface: 276.572  Negative charged surface: 65.1631  Volume: 148.5
  Hydrophobic surface: 85.9903  Hydrophilic surface: 255.7447
 
 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:


MMs03404128
PUBCHEM-ZINC05828708