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PUBCHEM-ZINC06524776

 MMsINC code: MMs03782826
Type: Ionized
Formula: C11H15N4O2+
SMILES:   O1C(CO)C([NH3+])CC1n1c2ncncc2cc1
InChI:   InChI=1/C11H14N4O2/c12-8-3-10(17-9(8)5-16)15-2-1-7-4-13-6-14-11(7)15/h1-2,4,6,8-10,16H,3,5,12H2/p+1/t8-,9+,10+/m0/s1

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Potential Energy
Epot(MMFF94)=45.1259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.267 g/mol  logS: -1.54712  SlogP: -0.5829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112334  Sterimol/B1: 2.35799  Sterimol/B2: 2.40475  Sterimol/B3: 4.16583
  Sterimol/B4: 5.97102  Sterimol/L: 12.0598 
 
 Surface and Volume Properties
  Accessible surface: 430.743  Positive charged surface: 329.902  Negative charged surface: 95.7249  Volume: 220.875
  Hydrophobic surface: 240.203  Hydrophilic surface: 190.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03782825
PUBCHEM-ZINC06524776