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NCID-ZINC01571228

 MMsINC code: MMs02231401
Type: Neutral
Formula: C12H17N3O2
SMILES:   OCCN(Cc1[nH]c2c(n1)cccc2)CCO
InChI:   InChI=1/C12H17N3O2/c16-7-5-15(6-8-17)9-12-13-10-3-1-2-4-11(10)14-12/h1-4,16-17H,5-9H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.287 g/mol  logS: -1.10277  SlogP: 0.6159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131236  Sterimol/B1: 3.21706  Sterimol/B2: 3.39453  Sterimol/B3: 4.43695
  Sterimol/B4: 5.41372  Sterimol/L: 13.2528 
 
 Surface and Volume Properties
  Accessible surface: 470.509  Positive charged surface: 351.848  Negative charged surface: 118.661  Volume: 232.25
  Hydrophobic surface: 337.658  Hydrophilic surface: 132.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02231402
NCID-ZINC01571228