MMsINC Database Search


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MMsINC code: MMs03334057

Type: Neutral
Formula: C₁₉H₁₅N₃O₂

SMILES:

O=C1N(CCc2[nH]c(cn2)-c2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C19H15N3O2/c23-18-14-8-4-5-9-15(14)19(24)22(18)11-10-17-20-12-16(21-17)13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5028 kcal/mol

Physical Properties
Molecular Weight: 317.348 g/mol	logS: -4.59532	SlogP: 2.91537	Reactive groups: 0

Topological Properties
Globularity: 0.0164076	Sterimol/B1: 2.80212	Sterimol/B2: 3.12711	Sterimol/B3: 3.35769
Sterimol/B4: 5.09371	Sterimol/L: 19.3034

Surface and Volume Properties
Accessible surface: 576.431	Positive charged surface: 334.196	Negative charged surface: 242.235	Volume: 300.375
Hydrophobic surface: 464.752	Hydrophilic surface: 111.679

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.