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CHEMBLOCK-ZINC00408211

 MMsINC code: MMs00504490
Type: Neutral
Formula: C12H16N4O3
SMILES:   O=C1NC(=O)N(c2ncn(c12)CC(=O)C(C)(C)C)C
InChI:   InChI=1/C12H16N4O3/c1-12(2,3)7(17)5-16-6-13-9-8(16)10(18)14-11(19)15(9)4/h6H,5H2,1-4H3,(H,14,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.16347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.285 g/mol  logS: -1.73834  SlogP: 1.0643  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0839915  Sterimol/B1: 2.11845  Sterimol/B2: 3.9394  Sterimol/B3: 4.7727
  Sterimol/B4: 4.89827  Sterimol/L: 13.8508 
 
 Surface and Volume Properties
  Accessible surface: 464.765  Positive charged surface: 328.934  Negative charged surface: 135.831  Volume: 244
  Hydrophobic surface: 264.135  Hydrophilic surface: 200.63
 
 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.