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MAYBRIDGE-ZINC00159640

 MMsINC code: MMs02143846
Type: Neutral
Formula: C9H11N5
SMILES:   n1c(N)c(cnc1N1CCCC1)C#N
InChI:   InChI=1/C9H11N5/c10-5-7-6-12-9(13-8(7)11)14-3-1-2-4-14/h6H,1-4H2,(H2,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.222 g/mol  logS: -1.75234  SlogP: 0.530684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555293  Sterimol/B1: 2.50915  Sterimol/B2: 2.70246  Sterimol/B3: 3.26544
  Sterimol/B4: 5.5571  Sterimol/L: 12.6628 
 
 Surface and Volume Properties
  Accessible surface: 394.503  Positive charged surface: 299.686  Negative charged surface: 94.8176  Volume: 181.25
  Hydrophobic surface: 214.911  Hydrophilic surface: 179.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.