MMsINC Database Search


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MMsINC code: MMs02732862

Type: Neutral
Formula: C₁₉H₁₈N₄O₃

SMILES:

O=C1N(Cc2ccccc2)C(=O)N(Cc2ccccc2)C(N)=C1NC=O

InChI:

InChI=1/C19H18N4O3/c20-17-16(21-13-24)18(25)23(12-15-9-5-2-6-10-15)19(26)22(17)11-14-7-3-1-4-8-14/h1-10,13H,11-12,20H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0928 kcal/mol

Physical Properties
Molecular Weight: 350.378 g/mol	logS: -3.91739	SlogP: 2.0576	Reactive groups: 0

Topological Properties
Globularity: 0.119416	Sterimol/B1: 2.83632	Sterimol/B2: 3.2128	Sterimol/B3: 4.85952
Sterimol/B4: 8.40288	Sterimol/L: 15.4112

Surface and Volume Properties
Accessible surface: 577.829	Positive charged surface: 359.775	Negative charged surface: 218.054	Volume: 326.625
Hydrophobic surface: 413.126	Hydrophilic surface: 164.703

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.