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NCID-ZINC01629013

 MMsINC code: MMs02274671
Type: Neutral
Formula: C11H15N5O
SMILES:   OC1CCCCC1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C11H15N5O/c12-10-9-11(14-5-13-10)16(6-15-9)7-3-1-2-4-8(7)17/h5-8,17H,1-4H2,(H2,12,13,14)/t7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.275 g/mol  logS: -2.15147  SlogP: 0.98  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176236  Sterimol/B1: 2.43594  Sterimol/B2: 3.52241  Sterimol/B3: 4.55445
  Sterimol/B4: 5.52293  Sterimol/L: 12.2124 
 
 Surface and Volume Properties
  Accessible surface: 424.958  Positive charged surface: 327.864  Negative charged surface: 97.0942  Volume: 214.875
  Hydrophobic surface: 221.08  Hydrophilic surface: 203.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.