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CHEMBLOCK-ZINC04625686

 MMsINC code: MMs00565533
Type: Neutral
Formula: C16H18N6O3
SMILES:   O=C(NCCc1[nH]c2c(n1)cccc2)CCCn1nc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H18N6O3/c23-16(6-3-10-21-11-8-15(20-21)22(24)25)17-9-7-14-18-12-4-1-2-5-13(12)19-14/h1-2,4-5,8,11H,3,6-7,9-10H2,(H,17,23)(H,18,19)

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Potential Energy
Epot(MMFF94)=69.2024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.359 g/mol  logS: -3.15357  SlogP: 2.07307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313095  Sterimol/B1: 3.50644  Sterimol/B2: 3.66481  Sterimol/B3: 4.09074
  Sterimol/B4: 4.91721  Sterimol/L: 21.0694 
 
 Surface and Volume Properties
  Accessible surface: 637.482  Positive charged surface: 374.488  Negative charged surface: 262.994  Volume: 310.875
  Hydrophobic surface: 411.308  Hydrophilic surface: 226.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.