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CHEMBLOCK-ZINC04629029

 MMsINC code: MMs00566874
Type: Neutral
Formula: C15H18N4O2
SMILES:   O=C1N(N=C(c2c1cccc2)C(=O)N1CCN(CC1)C)C
InChI:   InChI=1/C15H18N4O2/c1-17-7-9-19(10-8-17)15(21)13-11-5-3-4-6-12(11)14(20)18(2)16-13/h3-6H,7-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.335 g/mol  logS: -2.19877  SlogP: 0.2503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540019  Sterimol/B1: 2.05524  Sterimol/B2: 3.18506  Sterimol/B3: 3.73162
  Sterimol/B4: 8.38129  Sterimol/L: 14.8871 
 
 Surface and Volume Properties
  Accessible surface: 505.16  Positive charged surface: 390.251  Negative charged surface: 114.908  Volume: 273.125
  Hydrophobic surface: 430.549  Hydrophilic surface: 74.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00566875
CHEMBLOCK-ZINC04629029