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IBS-ZINC05025362

 MMsINC code: MMs01913537
Type: Neutral
Formula: C13H21N7O2
SMILES:   O=[N+]([O-])c1c(nc(nc1N)N1CCCC1)N1CCN(CC1)C
InChI:   InChI=1/C13H21N7O2/c1-17-6-8-18(9-7-17)12-10(20(21)22)11(14)15-13(16-12)19-4-2-3-5-19/h2-9H2,1H3,(H2,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.358 g/mol  logS: -2.47704  SlogP: 0.319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864892  Sterimol/B1: 3.06181  Sterimol/B2: 3.51269  Sterimol/B3: 3.59318
  Sterimol/B4: 7.26169  Sterimol/L: 14.8645 
 
 Surface and Volume Properties
  Accessible surface: 535.337  Positive charged surface: 426.087  Negative charged surface: 109.251  Volume: 284.75
  Hydrophobic surface: 354.73  Hydrophilic surface: 180.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01913538
IBS-ZINC05025362