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PUBCHEM-ZINC05974530

 MMsINC code: MMs03470229
Type: Neutral
Formula: C16H17N5O
SMILES:   o1c2c(c3c1nc(nc3N)N)CCN(C2)Cc1ccccc1
InChI:   InChI=1/C16H17N5O/c17-14-13-11-6-7-21(8-10-4-2-1-3-5-10)9-12(11)22-15(13)20-16(18)19-14/h1-5H,6-9H2,(H4,17,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.346 g/mol  logS: -4.82847  SlogP: 2.47827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076863  Sterimol/B1: 2.9462  Sterimol/B2: 3.20024  Sterimol/B3: 4.47293
  Sterimol/B4: 6.27844  Sterimol/L: 15.4482 
 
 Surface and Volume Properties
  Accessible surface: 526.655  Positive charged surface: 362.468  Negative charged surface: 158.78  Volume: 276
  Hydrophobic surface: 310.395  Hydrophilic surface: 216.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03470230
PUBCHEM-ZINC05974530