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MMsINC code: MMs01564662

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

OC(=O)c1cc(N\N=C\c2c3c([nH]c2C)cccc3)ccc1

InChI:

InChI=1/C17H15N3O2/c1-11-15(14-7-2-3-8-16(14)19-11)10-18-20-13-6-4-5-12(9-13)17(21)22/h2-10,19-20H,1H3,(H,21,22)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0625 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -3.5796	SlogP: 3.62052	Reactive groups: 0

Topological Properties
Globularity: 0.00223302	Sterimol/B1: 2.10416	Sterimol/B2: 2.40504	Sterimol/B3: 2.51206
Sterimol/B4: 6.72897	Sterimol/L: 18.4339

Surface and Volume Properties
Accessible surface: 543.261	Positive charged surface: 308.008	Negative charged surface: 229.438	Volume: 282.375
Hydrophobic surface: 375.417	Hydrophilic surface: 167.844

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01564663
ENAMINE-ZINC04923247