MMsINC Database Search


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MMsINC code: MMs03641290

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

O=C1N(CNc2cc(ccc2C)C)C(=O)c2c1ccnc2

InChI:

InChI=1/C16H15N3O2/c1-10-3-4-11(2)14(7-10)18-9-19-15(20)12-5-6-17-8-13(12)16(19)21/h3-8,18H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5016 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -2.60728	SlogP: 2.36404	Reactive groups: 0

Topological Properties
Globularity: 0.123045	Sterimol/B1: 2.07315	Sterimol/B2: 3.72168	Sterimol/B3: 3.72623
Sterimol/B4: 7.69674	Sterimol/L: 13.9488

Surface and Volume Properties
Accessible surface: 505.963	Positive charged surface: 335.205	Negative charged surface: 170.758	Volume: 269
Hydrophobic surface: 405.798	Hydrophilic surface: 100.165

Pharmacophoric Properties
Hydrogen bond donors: 1	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.