MMsINC Database Search


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MMsINC code: MMs01189408

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

O=C(Nc1cc2c([nH]nc2)cc1)c1ccc(cc1)C

InChI:

InChI=1/C15H13N3O/c1-10-2-4-11(5-3-10)15(19)17-13-6-7-14-12(8-13)9-16-18-14/h2-9H,1H3,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4885 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -4.11151	SlogP: 3.12362	Reactive groups: 0

Topological Properties
Globularity: 0.015629	Sterimol/B1: 2.47672	Sterimol/B2: 2.84149	Sterimol/B3: 4.04048
Sterimol/B4: 4.4074	Sterimol/L: 16.0172

Surface and Volume Properties
Accessible surface: 487.165	Positive charged surface: 285.008	Negative charged surface: 196.761	Volume: 243
Hydrophobic surface: 387.959	Hydrophilic surface: 99.206

Pharmacophoric Properties
Hydrogen bond donors: 3	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.