MMsINC Database Search


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MMsINC code: MMs00292614

Type: Neutral
Formula: C₁₈H₁₆N₆O

SMILES:

Oc1ccccc1\C=N\Nc1nc2n(c3c(c2nn1)cccc3)CC

InChI:

InChI=1/C18H16N6O/c1-2-24-14-9-5-4-8-13(14)16-17(24)20-18(23-21-16)22-19-11-12-7-3-6-10-15(12)25/h3-11,25H,2H2,1H3,(H,20,22,23)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.1 kcal/mol

Physical Properties
Molecular Weight: 332.367 g/mol	logS: -5.23348	SlogP: 3.4174	Reactive groups: 0

Topological Properties
Globularity: 0.0101822	Sterimol/B1: 2.04933	Sterimol/B2: 2.50911	Sterimol/B3: 3.41475
Sterimol/B4: 8.11062	Sterimol/L: 18.5989

Surface and Volume Properties
Accessible surface: 596.536	Positive charged surface: 365.224	Negative charged surface: 225.342	Volume: 313.75
Hydrophobic surface: 431.551	Hydrophilic surface: 164.985

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.