MMsINC Database Search


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MMsINC code: MMs00460433

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

O=C1N(Cc2cccnc2)C(=O)NC1Cc1ccccc1

InChI:

InChI=1/C16H15N3O2/c20-15-14(9-12-5-2-1-3-6-12)18-16(21)19(15)11-13-7-4-8-17-10-13/h1-8,10,14H,9,11H2,(H,18,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3448 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -2.37362	SlogP: 2.01107	Reactive groups: 0

Topological Properties
Globularity: 0.114895	Sterimol/B1: 3.33156	Sterimol/B2: 3.74316	Sterimol/B3: 4.46677
Sterimol/B4: 5.22509	Sterimol/L: 14.7728

Surface and Volume Properties
Accessible surface: 505.395	Positive charged surface: 315.176	Negative charged surface: 190.219	Volume: 268.625
Hydrophobic surface: 394.619	Hydrophilic surface: 110.776

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.