MMsINC Database Search


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MMsINC code: MMs02800060

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(NCCc1ccccc1)c1c2nccnc2ccc1

InChI:

InChI=1/C17H15N3O/c21-17(20-10-9-13-5-2-1-3-6-13)14-7-4-8-15-16(14)19-12-11-18-15/h1-8,11-12H,9-10H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9719 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -2.65958	SlogP: 2.60227	Reactive groups: 0

Topological Properties
Globularity: 0.0416184	Sterimol/B1: 3.617	Sterimol/B2: 3.62076	Sterimol/B3: 4.28018
Sterimol/B4: 5.68164	Sterimol/L: 16.983

Surface and Volume Properties
Accessible surface: 538.968	Positive charged surface: 351.273	Negative charged surface: 187.695	Volume: 277.125
Hydrophobic surface: 461.008	Hydrophilic surface: 77.96

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.