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PUBCHEM-ZINC05133262

 MMsINC code: MMs03208176
Type: Ionized
Formula: C12H21N6O4+
SMILES:   O=C1NC(=O)N(C1)CCNCC[NH2+]CCN1CC(=O)NC1=O
InChI:   InChI=1/C12H20N6O4/c19-9-7-17(11(21)15-9)5-3-13-1-2-14-4-6-18-8-10(20)16-12(18)22/h13-14H,1-8H2,(H,15,19,21)(H,16,20,22)/p+1

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Potential Energy
Epot(MMFF94)=-2.69664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.338 g/mol  logS: 0.01207  SlogP: -3.757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281472  Sterimol/B1: 2.1835  Sterimol/B2: 3.1641  Sterimol/B3: 3.34983
  Sterimol/B4: 5.21992  Sterimol/L: 20.5468 
 
 Surface and Volume Properties
  Accessible surface: 589.834  Positive charged surface: 438.693  Negative charged surface: 151.142  Volume: 283.75
  Hydrophobic surface: 249.056  Hydrophilic surface: 340.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0
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Parent related molecule:


MMs03208175
PUBCHEM-ZINC05133262