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CHEMBLOCK-ZINC00110570

 MMsINC code: MMs00499304
Type: Neutral
Formula: C10H14N8O2
SMILES:   O=[N+]([O-])c1n(Cc2nc(nc(n2)N)N(C)C)c(nc1)C
InChI:   InChI=1/C10H14N8O2/c1-6-12-4-8(18(19)20)17(6)5-7-13-9(11)15-10(14-7)16(2)3/h4H,5H2,1-3H3,(H2,11,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-24.2175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.276 g/mol  logS: -2.4937  SlogP: 0.24762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100885  Sterimol/B1: 2.42492  Sterimol/B2: 3.46024  Sterimol/B3: 3.49759
  Sterimol/B4: 8.55054  Sterimol/L: 12.7569 
 
 Surface and Volume Properties
  Accessible surface: 485.807  Positive charged surface: 358.382  Negative charged surface: 127.425  Volume: 245.25
  Hydrophobic surface: 281.543  Hydrophilic surface: 204.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.