MMsINC Database Search


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MMsINC code: MMs01027999

Type: Neutral
Formula: C₁₇H₁₈N₄O₂

SMILES:

O=C1N(N=C(n2c1ccc2)C)CC(=O)Nc1cc(ccc1C)C

InChI:

InChI=1/C17H18N4O2/c1-11-6-7-12(2)14(9-11)18-16(22)10-21-17(23)15-5-4-8-20(15)13(3)19-21/h4-9H,10H2,1-3H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9316 kcal/mol

Physical Properties
Molecular Weight: 310.357 g/mol	logS: -3.29619	SlogP: 2.38094	Reactive groups: 0

Topological Properties
Globularity: 0.0985807	Sterimol/B1: 2.02545	Sterimol/B2: 3.72796	Sterimol/B3: 4.78469
Sterimol/B4: 7.6832	Sterimol/L: 15.6183

Surface and Volume Properties
Accessible surface: 570.518	Positive charged surface: 335.422	Negative charged surface: 235.097	Volume: 299.5
Hydrophobic surface: 461.595	Hydrophilic surface: 108.923

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.