MMsINC Database Search


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MMsINC code: MMs02916804

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O=C(NN\C=C(/C)\c1ccccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H17N3O/c1-13(14-7-3-2-4-8-14)11-20-21-18(22)16-12-19-17-10-6-5-9-15(16)17/h2-12,19-20H,1H3,(H,21,22)/b13-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1005 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -3.57562	SlogP: 3.4633	Reactive groups: 0

Topological Properties
Globularity: 0.0314533	Sterimol/B1: 2.38873	Sterimol/B2: 3.3685	Sterimol/B3: 3.48391
Sterimol/B4: 7.69992	Sterimol/L: 15.6923

Surface and Volume Properties
Accessible surface: 563.69	Positive charged surface: 307.596	Negative charged surface: 250.227	Volume: 294
Hydrophobic surface: 468.792	Hydrophilic surface: 94.898

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.