MMsINC Database Search


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MMsINC code: MMs01028099

Type: Neutral
Formula: C₁₇H₁₈N₄O₂

SMILES:

O=C1N(N=C(n2c1ccc2)C)CC(=O)NCc1ccccc1C

InChI:

InChI=1/C17H18N4O2/c1-12-6-3-4-7-14(12)10-18-16(22)11-21-17(23)15-8-5-9-20(15)13(2)19-21/h3-9H,10-11H2,1-2H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1889 kcal/mol

Physical Properties
Molecular Weight: 310.357 g/mol	logS: -3.07976	SlogP: 2.01662	Reactive groups: 0

Topological Properties
Globularity: 0.0322263	Sterimol/B1: 2.61718	Sterimol/B2: 2.89311	Sterimol/B3: 3.53234
Sterimol/B4: 6.886	Sterimol/L: 17.5648

Surface and Volume Properties
Accessible surface: 574.949	Positive charged surface: 328.87	Negative charged surface: 246.079	Volume: 298
Hydrophobic surface: 444.554	Hydrophilic surface: 130.395

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.