MMsINC Database Search


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MMsINC code: MMs00613025

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(n1nc(cc1Nc1ccccc1)C)c1ccccc1

InChI:

InChI=1/C17H15N3O/c1-13-12-16(18-15-10-6-3-7-11-15)20(19-13)17(21)14-8-4-2-5-9-14/h2-12,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.269 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -4.11511	SlogP: 3.62362	Reactive groups: 0

Topological Properties
Globularity: 0.0239525	Sterimol/B1: 1.969	Sterimol/B2: 2.11835	Sterimol/B3: 3.53913
Sterimol/B4: 8.09403	Sterimol/L: 16.4164

Surface and Volume Properties
Accessible surface: 522.022	Positive charged surface: 288.725	Negative charged surface: 233.297	Volume: 271
Hydrophobic surface: 477.313	Hydrophilic surface: 44.709

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.