MMsINC Database Search


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MMsINC code: MMs02124249

Type: Neutral
Formula: C₁₇H₁₄N₄O

SMILES:

O=C1N(CCc2ccccc2)C(N)=C(c2ncccc12)C#N

InChI:

InChI=1/C17H14N4O/c18-11-14-15-13(7-4-9-20-15)17(22)21(16(14)19)10-8-12-5-2-1-3-6-12/h1-7,9H,8,10,19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2649 kcal/mol

Physical Properties
Molecular Weight: 290.326 g/mol	logS: -2.97722	SlogP: 1.93095	Reactive groups: 0

Topological Properties
Globularity: 0.019546	Sterimol/B1: 2.73461	Sterimol/B2: 2.78835	Sterimol/B3: 4.00481
Sterimol/B4: 6.36482	Sterimol/L: 16.3149

Surface and Volume Properties
Accessible surface: 514.343	Positive charged surface: 299.29	Negative charged surface: 215.052	Volume: 278.125
Hydrophobic surface: 363.848	Hydrophilic surface: 150.495

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.