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PUBCHEM-ZINC05849839

 MMsINC code: MMs03416100
Type: Ionized
Formula: C11H20N5O2+
SMILES:   O=C1N2C(CCC2)C(=O)NC1CCCNC(=[NH2+])N
InChI:   InChI=1/C11H19N5O2/c12-11(13)14-5-1-3-7-10(18)16-6-2-4-8(16)9(17)15-7/h7-8H,1-6H2,(H,15,17)(H4,12,13,14)/p+1/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=-12.5502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.314 g/mol  logS: -1.2306  SlogP: -3.0806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051689  Sterimol/B1: 2.43744  Sterimol/B2: 3.90855  Sterimol/B3: 4.15564
  Sterimol/B4: 4.60834  Sterimol/L: 15.637 
 
 Surface and Volume Properties
  Accessible surface: 491.826  Positive charged surface: 386.894  Negative charged surface: 104.933  Volume: 244
  Hydrophobic surface: 250.11  Hydrophilic surface: 241.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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:


MMs03416099
PUBCHEM-ZINC05849839