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MMsINC code: MMs02554544

Type: Ionized
Formula: C₁₇H₁₁N₄O₂-

SMILES:

O=C([O-])c1ccc(N\C=C(\C#N)/c2[nH]c3c(n2)cccc3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2497 kcal/mol

Physical Properties
Molecular Weight: 303.301 g/mol	logS: -4.09014	SlogP: 1.90298	Reactive groups: 0

Topological Properties
Globularity: 4.67211e-06	Sterimol/B1: 2.10436	Sterimol/B2: 2.1136	Sterimol/B3: 3.86791
Sterimol/B4: 6.59869	Sterimol/L: 18.5116

Surface and Volume Properties
Accessible surface: 552.285	Positive charged surface: 255.105	Negative charged surface: 297.18	Volume: 284.375
Hydrophobic surface: 351.076	Hydrophilic surface: 201.209

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs02554543
OTAVA-ZINC00144291