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NCID-ZINC04887131

 MMsINC code: MMs02412506
Type: Tautomer
Formula: C10H15N5
SMILES:   N(C(C)c1ccccc1)C(NC(N)=N)=N
InChI:   InChI=1/C10H15N5/c1-7(8-5-3-2-4-6-8)14-10(13)15-9(11)12/h2-7H,1H3,(H6,11,12,13,14,15)/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-19.2331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.265 g/mol  logS: -2.43548  SlogP: 0.85054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847189  Sterimol/B1: 2.90912  Sterimol/B2: 3.2097  Sterimol/B3: 4.09613
  Sterimol/B4: 4.55099  Sterimol/L: 13.6899 
 
 Surface and Volume Properties
  Accessible surface: 430.375  Positive charged surface: 276.097  Negative charged surface: 154.278  Volume: 206
  Hydrophobic surface: 225.868  Hydrophilic surface: 204.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02412505
NCID-ZINC04887131