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CHEMBLOCK-ZINC04625271

 MMsINC code: MMs00565048
Type: Neutral
Formula: C15H16N6O3
SMILES:   O=C(NCc1[nH]c2c(n1)cccc2)CCCn1nc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H16N6O3/c22-15(6-3-8-20-9-7-14(19-20)21(23)24)16-10-13-17-11-4-1-2-5-12(11)18-13/h1-2,4-5,7,9H,3,6,8,10H2,(H,16,22)(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.332 g/mol  logS: -3.0921  SlogP: 2.297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339248  Sterimol/B1: 3.30674  Sterimol/B2: 3.31885  Sterimol/B3: 3.76947
  Sterimol/B4: 5.34572  Sterimol/L: 20.791 
 
 Surface and Volume Properties
  Accessible surface: 611.753  Positive charged surface: 342.269  Negative charged surface: 269.484  Volume: 295.5
  Hydrophobic surface: 373.103  Hydrophilic surface: 238.65
 
 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.