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NCID-ZINC01654994

 MMsINC code: MMs02293626
Type: Neutral
Formula: C12H18N4O2
SMILES:   O=C1NC(=O)N(C=C1C)CCCC=1NCCCN=1
InChI:   InChI=1/C12H18N4O2/c1-9-8-16(12(18)15-11(9)17)7-2-4-10-13-5-3-6-14-10/h8H,2-7H2,1H3,(H,13,14)(H,15,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-13.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.302 g/mol  logS: -1.02565  SlogP: 0.614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10144  Sterimol/B1: 2.2639  Sterimol/B2: 2.34892  Sterimol/B3: 4.84134
  Sterimol/B4: 5.6004  Sterimol/L: 14.7236 
 
 Surface and Volume Properties
  Accessible surface: 490.762  Positive charged surface: 373.484  Negative charged surface: 117.278  Volume: 239.125
  Hydrophobic surface: 333.605  Hydrophilic surface: 157.157
 
 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: no related molecules available.