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PUBCHEM-ZINC06904730

 MMsINC code: MMs03895511
Type: Neutral
Formula: C15H26N7O2-3
SMILES:   O=C(NC1[N-]C(NC(=O)C2[N-]CCNC2)CCC1)C1[N-]CCNC1
InChI:   InChI=1/C15H26N7O2/c23-14(10-8-16-4-6-18-10)21-12-2-1-3-13(20-12)22-15(24)11-9-17-5-7-19-11/h10-13,16-17H,1-9H2,(H,21,23)(H,22,24)/q-3/t10-,11-,12+,13+/m0/s1

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Potential Energy
Epot(MMFF94)=129.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.42 g/mol  logS: 0.34316  SlogP: -0.8804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596301  Sterimol/B1: 2.45593  Sterimol/B2: 2.50593  Sterimol/B3: 4.7799
  Sterimol/B4: 8.63656  Sterimol/L: 16.8485 
 
 Surface and Volume Properties
  Accessible surface: 604.952  Positive charged surface: 453.439  Negative charged surface: 151.513  Volume: 320.625
  Hydrophobic surface: 426.614  Hydrophilic surface: 178.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 3  Basic groups: 0
  Chiral centers: 4
 
 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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Ions/Tautomers related molecules


MMs03895512
PUBCHEM-ZINC06904730