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CHEMBLOCK-ZINC00237628

 MMsINC code: MMs00503336
Type: Neutral
Formula: C10H13N3
SMILES:   n12nc(cc1N=C(C)C(C)=C2C)C
InChI:   InChI=1/C10H13N3/c1-6-5-10-11-8(3)7(2)9(4)13(10)12-6/h5H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.235 g/mol  logS: -1.5471  SlogP: 2.54842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321664  Sterimol/B1: 2.51195  Sterimol/B2: 2.51264  Sterimol/B3: 4.47322
  Sterimol/B4: 4.55917  Sterimol/L: 11.5758 
 
 Surface and Volume Properties
  Accessible surface: 389.675  Positive charged surface: 236.816  Negative charged surface: 152.859  Volume: 184.375
  Hydrophobic surface: 357.11  Hydrophilic surface: 32.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.