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NCID-ZINC05542009

 MMsINC code: MMs02472350
Type: Neutral
Formula: C11H16N6O
SMILES:   O=C(Nc1ncnc2[nH]cnc12)C(N)C(CC)C
InChI:   InChI=1/C11H16N6O/c1-3-6(2)7(12)11(18)17-10-8-9(14-4-13-8)15-5-16-10/h4-7H,3,12H2,1-2H3,(H2,13,14,15,16,17,18)/t6-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.29 g/mol  logS: -2.92262  SlogP: 0.6648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841351  Sterimol/B1: 2.93189  Sterimol/B2: 3.02452  Sterimol/B3: 4.11683
  Sterimol/B4: 6.12732  Sterimol/L: 14.2995 
 
 Surface and Volume Properties
  Accessible surface: 469.565  Positive charged surface: 365.31  Negative charged surface: 104.255  Volume: 233.125
  Hydrophobic surface: 237.868  Hydrophilic surface: 231.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs02472351
NCID-ZINC05542009