MMsINC Database Search


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MMsINC code: MMs02134022

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

O(C)c1cc2cc([nH]c2cc1)C(=O)Nc1nc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8046 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -3.21458	SlogP: 3.13222	Reactive groups: 0

Topological Properties
Globularity: 0.00426458	Sterimol/B1: 2.19297	Sterimol/B2: 2.4271	Sterimol/B3: 2.51154
Sterimol/B4: 6.30647	Sterimol/L: 18.2035

Surface and Volume Properties
Accessible surface: 532.188	Positive charged surface: 337.014	Negative charged surface: 190.3	Volume: 268.25
Hydrophobic surface: 442.715	Hydrophilic surface: 89.473

Pharmacophoric Properties
Hydrogen bond donors: 2	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.