MMsINC Database Search


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MMsINC code: MMs01025342

Type: Neutral
Formula: C₁₆H₁₅N₃O₃

SMILES:

O1c2cccnc2N(CC(=O)NC)C(=O)C1c1ccccc1

InChI:

InChI=1/C16H15N3O3/c1-17-13(20)10-19-15-12(8-5-9-18-15)22-14(16(19)21)11-6-3-2-4-7-11/h2-9,14H,10H2,1H3,(H,17,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8774 kcal/mol

Physical Properties
Molecular Weight: 297.314 g/mol	logS: -2.67379	SlogP: 1.3898	Reactive groups: 0

Topological Properties
Globularity: 0.291618	Sterimol/B1: 3.04561	Sterimol/B2: 3.62969	Sterimol/B3: 5.43803
Sterimol/B4: 7.70788	Sterimol/L: 12.0884

Surface and Volume Properties
Accessible surface: 504.158	Positive charged surface: 354.958	Negative charged surface: 149.2	Volume: 274.625
Hydrophobic surface: 406.342	Hydrophilic surface: 97.816

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.