MMsINC Database Search


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MMsINC code: MMs02645895

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O=C1N2C(=NC=C1C(=O)Nc1ccccc1C)C=C(C=C2)C

InChI:

InChI=1/C17H15N3O2/c1-11-7-8-20-15(9-11)18-10-13(17(20)22)16(21)19-14-6-4-3-5-12(14)2/h3-10H,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.621 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -3.98473	SlogP: 2.53172	Reactive groups: 0

Topological Properties
Globularity: 0.016028	Sterimol/B1: 2.60758	Sterimol/B2: 3.24874	Sterimol/B3: 4.29025
Sterimol/B4: 4.90932	Sterimol/L: 17.1379

Surface and Volume Properties
Accessible surface: 520.674	Positive charged surface: 311.274	Negative charged surface: 209.399	Volume: 278.25
Hydrophobic surface: 445.791	Hydrophilic surface: 74.883

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.