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CHEMBRIDGE-ZINC00439918

 MMsINC code: MMs00615777
Type: Ionized
Formula: C11H14N5O+
SMILES:   O(C)c1nc(nc2c1cc(cc2)C)NC(=[NH2+])N
InChI:   InChI=1/C11H13N5O/c1-6-3-4-8-7(5-6)9(17-2)15-11(14-8)16-10(12)13/h3-5H,1-2H3,(H4,12,13,14,15,16)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-79.7335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.267 g/mol  logS: -3.89739  SlogP: -0.56748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00949072  Sterimol/B1: 2.39517  Sterimol/B2: 2.52124  Sterimol/B3: 4.89706
  Sterimol/B4: 5.40715  Sterimol/L: 14.2838 
 
 Surface and Volume Properties
  Accessible surface: 450.797  Positive charged surface: 334.414  Negative charged surface: 111.245  Volume: 221.5
  Hydrophobic surface: 267.477  Hydrophilic surface: 183.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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:


MMs00615776
CHEMBRIDGE-ZINC00439918