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CHEMBLOCK-ZINC04003642

 MMsINC code: MMs00541337
Type: Tautomer
Formula: C16H25N7O3
SMILES:   O1CCN(CC1)c1nc2N(C)C(=O)N(C)C(=O)c2n1CC\N=C\N(C)C
InChI:   InChI=1/C16H25N7O3/c1-19(2)11-17-5-6-23-12-13(20(3)16(25)21(4)14(12)24)18-15(23)22-7-9-26-10-8-22/h11H,5-10H2,1-4H3/b17-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.10484e+08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.422 g/mol  logS: -1.56659  SlogP: 0.2178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817044  Sterimol/B1: 3.05109  Sterimol/B2: 4.18827  Sterimol/B3: 5.06996
  Sterimol/B4: 8.74747  Sterimol/L: 15.2562 
 
 Surface and Volume Properties
  Accessible surface: 639.888  Positive charged surface: 581.411  Negative charged surface: 58.4772  Volume: 343.125
  Hydrophobic surface: 522.582  Hydrophilic surface: 117.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs00541336
CHEMBLOCK-ZINC04003642