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NCID-ZINC01649823

 MMsINC code: MMs02289714
Type: Neutral
Formula: C18H19N5O2
SMILES:   O=C1NC=2N(C(N)=C1N1CCCCC1)C(=O)/C(/N=2)=C/c1ccccc1
InChI:   InChI=1/C18H19N5O2/c19-15-14(22-9-5-2-6-10-22)16(24)21-18-20-13(17(25)23(15)18)11-12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10,19H2,(H,20,21,24)/b13-11-

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Potential Energy
Epot(MMFF94)=84.5183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.383 g/mol  logS: -4.04096  SlogP: 0.9692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307095  Sterimol/B1: 3.01755  Sterimol/B2: 3.44109  Sterimol/B3: 3.51976
  Sterimol/B4: 6.02394  Sterimol/L: 18.1619 
 
 Surface and Volume Properties
  Accessible surface: 566.192  Positive charged surface: 380.023  Negative charged surface: 186.169  Volume: 314.375
  Hydrophobic surface: 396.917  Hydrophilic surface: 169.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.