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ASINEX-ZINC03064418

 MMsINC code: MMs00285076
Type: Neutral
Formula: C11H16N6O3
SMILES:   O=C1NC(CC1)C(=O)NC(Cc1nc[nH]c1)C(=O)NN
InChI:   InChI=1/C11H16N6O3/c12-17-11(20)8(3-6-4-13-5-14-6)16-10(19)7-1-2-9(18)15-7/h4-5,7-8H,1-3,12H2,(H,13,14)(H,15,18)(H,16,19)(H,17,20)/t7-,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.288 g/mol  logS: -1.01321  SlogP: -2.29453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127538  Sterimol/B1: 2.55887  Sterimol/B2: 3.37309  Sterimol/B3: 4.47562
  Sterimol/B4: 8.67315  Sterimol/L: 12.0853 
 
 Surface and Volume Properties
  Accessible surface: 509.98  Positive charged surface: 359.172  Negative charged surface: 150.808  Volume: 249.625
  Hydrophobic surface: 222.247  Hydrophilic surface: 287.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.