MMsINC Database Search


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MMsINC code: MMs02887583

Type: Neutral
Formula: C₁₇H₁₄N₄O

SMILES:

O=C1N(C=Nc2c1n(c1c2cccc1)C)Cc1ncccc1

InChI:

InChI=1/C17H14N4O/c1-20-14-8-3-2-7-13(14)15-16(20)17(22)21(11-19-15)10-12-6-4-5-9-18-12/h2-9,11H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1126 kcal/mol

Physical Properties
Molecular Weight: 290.326 g/mol	logS: -2.98125	SlogP: 3.5147	Reactive groups: 0

Topological Properties
Globularity: 0.0938804	Sterimol/B1: 1.969	Sterimol/B2: 3.40119	Sterimol/B3: 4.39157
Sterimol/B4: 7.11187	Sterimol/L: 14.9928

Surface and Volume Properties
Accessible surface: 516.273	Positive charged surface: 344.081	Negative charged surface: 166.631	Volume: 278
Hydrophobic surface: 439.545	Hydrophilic surface: 76.728

Pharmacophoric Properties
Hydrogen bond donors: 0	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.