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NCID-ZINC01616605

 MMsINC code: MMs02266063
Type: Neutral
Formula: C12H16N4O2
SMILES:   O=C1NNC(=O)c2c1cc(NCCCCN)cc2
InChI:   InChI=1/C12H16N4O2/c13-5-1-2-6-14-8-3-4-9-10(7-8)12(18)16-15-11(9)17/h3-4,7,14H,1-2,5-6,13H2,(H,15,17)(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.286 g/mol  logS: -1.82926  SlogP: 0.2256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116288  Sterimol/B1: 2.38182  Sterimol/B2: 2.41635  Sterimol/B3: 3.07478
  Sterimol/B4: 5.60729  Sterimol/L: 16.7674 
 
 Surface and Volume Properties
  Accessible surface: 474.991  Positive charged surface: 333.845  Negative charged surface: 141.145  Volume: 234.75
  Hydrophobic surface: 235.631  Hydrophilic surface: 239.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02266064
NCID-ZINC01616605