MMsINC Database Search


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MMsINC code: MMs02366837

Type: Neutral
Formula: C₁₇H₁₂N₄O

SMILES:

Oc1ccccc1-c1nc(nc(c1)-c1ccccc1)NC#N

InChI:

InChI=1/C17H12N4O/c18-11-19-17-20-14(12-6-2-1-3-7-12)10-15(21-17)13-8-4-5-9-16(13)22/h1-10,22H,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3088 kcal/mol

Physical Properties
Molecular Weight: 288.31 g/mol	logS: -5.54768	SlogP: 3.40918	Reactive groups: 0

Topological Properties
Globularity: 0.00172497	Sterimol/B1: 2.097	Sterimol/B2: 2.19213	Sterimol/B3: 3.2684
Sterimol/B4: 8.63455	Sterimol/L: 14.7181

Surface and Volume Properties
Accessible surface: 523.691	Positive charged surface: 270.773	Negative charged surface: 241.848	Volume: 275.5
Hydrophobic surface: 351.496	Hydrophilic surface: 172.195

Pharmacophoric Properties
Hydrogen bond donors: 2	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.