MMsINC Database Search


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MMsINC code: MMs02098967

Type: Neutral
Formula: C₁₇H₁₄N₄O

SMILES:

O=C(Nc1nc(ncc1)-c1cccnc1)c1cc(ccc1)C

InChI:

InChI=1/C17H14N4O/c1-12-4-2-5-13(10-12)17(22)21-15-7-9-19-16(20-15)14-6-3-8-18-11-14/h2-11H,1H3,(H,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1867 kcal/mol

Physical Properties
Molecular Weight: 290.326 g/mol	logS: -4.47043	SlogP: 3.09932	Reactive groups: 0

Topological Properties
Globularity: 0.00299421	Sterimol/B1: 2.11194	Sterimol/B2: 2.50356	Sterimol/B3: 2.73607
Sterimol/B4: 7.94903	Sterimol/L: 16.3514

Surface and Volume Properties
Accessible surface: 534.914	Positive charged surface: 346.616	Negative charged surface: 182.742	Volume: 280.875
Hydrophobic surface: 459.935	Hydrophilic surface: 74.979

Pharmacophoric Properties
Hydrogen bond donors: 1	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.