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MMsINC code: MMs02562034

Type: Neutral
Formula: C₁₇H₁₂N₄O₂

SMILES:

OC(=O)c1cc(N\C=C(\C#N)/c2[nH]c3c(n2)cccc3)ccc1

InChI:

InChI=1/C17H12N4O2/c18-9-12(16-20-14-6-1-2-7-15(14)21-16)10-19-13-5-3-4-11(8-13)17(22)23/h1-8,10,19H,(H,20,21)(H,22,23)/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6998 kcal/mol

Physical Properties
Molecular Weight: 304.309 g/mol	logS: -3.82969	SlogP: 3.23768	Reactive groups: 0

Topological Properties
Globularity: 2.08379e-07	Sterimol/B1: 2.09711	Sterimol/B2: 2.10296	Sterimol/B3: 4.21339
Sterimol/B4: 6.21217	Sterimol/L: 18.7631

Surface and Volume Properties
Accessible surface: 557.869	Positive charged surface: 282.534	Negative charged surface: 275.335	Volume: 284.75
Hydrophobic surface: 350.051	Hydrophilic surface: 207.818

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs02562035
OTAVA-ZINC01775540