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NCID-ZINC01850040

 MMsINC code: MMs02371569
Type: Ionized
Formula: C9H14N5O+
SMILES:   O=C1NC(=Nc2[nH]c(cc12)C[NH+](C)C)N
InChI:   InChI=1/C9H13N5O/c1-14(2)4-5-3-6-7(11-5)12-9(10)13-8(6)15/h3H,4H2,1-2H3,(H4,10,11,12,13,15)/p+1

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Potential Energy
Epot(MMFF94)=-27.1295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.245 g/mol  logS: -0.89312  SlogP: -1.3848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678194  Sterimol/B1: 2.32553  Sterimol/B2: 2.50283  Sterimol/B3: 4.47373
  Sterimol/B4: 5.54469  Sterimol/L: 13.5379 
 
 Surface and Volume Properties
  Accessible surface: 419.875  Positive charged surface: 325.439  Negative charged surface: 94.4367  Volume: 199.125
  Hydrophobic surface: 169.419  Hydrophilic surface: 250.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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:


MMs02371568
NCID-ZINC01850040