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NCID-ZINC01670975

 MMsINC code: MMs02306986
Type: Neutral
Formula: C13H18N4O2
SMILES:   O=[N+]([O-])c1c2n(CCCN(C)C)c(nc2ccc1)C
InChI:   InChI=1/C13H18N4O2/c1-10-14-11-6-4-7-12(17(18)19)13(11)16(10)9-5-8-15(2)3/h4,6-7H,5,8-9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.313 g/mol  logS: -2.58077  SlogP: 2.47102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091526  Sterimol/B1: 2.31633  Sterimol/B2: 3.52558  Sterimol/B3: 3.75945
  Sterimol/B4: 8.13944  Sterimol/L: 13.9764 
 
 Surface and Volume Properties
  Accessible surface: 484.211  Positive charged surface: 330.352  Negative charged surface: 153.859  Volume: 252
  Hydrophobic surface: 403.379  Hydrophilic surface: 80.832
 
 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


MMs02306987
NCID-ZINC01670975