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PUBCHEM-ZINC05116955

 MMsINC code: MMs03204599
Type: Ionized
Formula: C10H15N6O2+
SMILES:   O=C1N=C(Nc2[nH]cc(c12)C(=O)NCCC[NH3+])N
InChI:   InChI=1/C10H14N6O2/c11-2-1-3-13-8(17)5-4-14-7-6(5)9(18)16-10(12)15-7/h4H,1-3,11H2,(H,13,17)(H4,12,14,15,16,18)/p+1

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Potential Energy
Epot(MMFF94)=-24.7709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.27 g/mol  logS: -0.90801  SlogP: -1.7431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406578  Sterimol/B1: 2.49706  Sterimol/B2: 3.03025  Sterimol/B3: 3.25995
  Sterimol/B4: 6.50808  Sterimol/L: 15.5207 
 
 Surface and Volume Properties
  Accessible surface: 468.189  Positive charged surface: 345.113  Negative charged surface: 123.076  Volume: 224.375
  Hydrophobic surface: 148.133  Hydrophilic surface: 320.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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: 1
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Parent related molecule:


MMs03204598
PUBCHEM-ZINC05116955