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CHEMBRIDGE-ZINC04350577

 MMsINC code: MMs00768646
Type: Neutral
Formula: C12H21N5O2
SMILES:   O=[N+]([O-])c1c(ncnc1NC(C)(C)C)NC(C)(C)C
InChI:   InChI=1/C12H21N5O2/c1-11(2,3)15-9-8(17(18)19)10(14-7-13-9)16-12(4,5)6/h7H,1-6H3,(H2,13,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.333 g/mol  logS: -3.25667  SlogP: 2.8056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863723  Sterimol/B1: 2.37527  Sterimol/B2: 3.55623  Sterimol/B3: 4.87396
  Sterimol/B4: 5.59256  Sterimol/L: 14.5289 
 
 Surface and Volume Properties
  Accessible surface: 498.158  Positive charged surface: 316.124  Negative charged surface: 182.035  Volume: 261
  Hydrophobic surface: 275.03  Hydrophilic surface: 223.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.