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PUBCHEM-ZINC05003989

 MMsINC code: MMs03188769
Type: Neutral
Formula: C11H18N4O
SMILES:   OC(CNc1ccccc1C)CNC(N)=N
InChI:   InChI=1/C11H18N4O/c1-8-4-2-3-5-10(8)14-6-9(16)7-15-11(12)13/h2-5,9,14,16H,6-7H2,1H3,(H4,12,13,15)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.4578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.292 g/mol  logS: -1.45981  SlogP: 0.25089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243361  Sterimol/B1: 1.969  Sterimol/B2: 2.51951  Sterimol/B3: 3.35965
  Sterimol/B4: 6.82683  Sterimol/L: 15.2901 
 
 Surface and Volume Properties
  Accessible surface: 473.22  Positive charged surface: 320.012  Negative charged surface: 153.209  Volume: 226.25
  Hydrophobic surface: 284.845  Hydrophilic surface: 188.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03188770
PUBCHEM-ZINC05003989