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MMsINC code: MMs02210082

Type: Neutral
Formula: C₂₀H₁₅N₇O

SMILES:

O=C/1N(c2c(cccc2)\C\1=N\Nc1nc2[nH]c3c(c2nn1)cccc3)CC=C

InChI:

InChI=1/C20H15N7O/c1-2-11-27-15-10-6-4-8-13(15)17(19(27)28)24-26-20-22-18-16(23-25-20)12-7-3-5-9-14(12)21-18/h2-10H,1,11H2,(H2,21,22,25,26)/b24-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.141 kcal/mol

Physical Properties
Molecular Weight: 369.388 g/mol	logS: -6.41418	SlogP: 2.8549	Reactive groups: 0

Topological Properties
Globularity: 0.0117132	Sterimol/B1: 2.17675	Sterimol/B2: 2.45109	Sterimol/B3: 3.68363
Sterimol/B4: 8.5868	Sterimol/L: 19.3699

Surface and Volume Properties
Accessible surface: 627.066	Positive charged surface: 338.797	Negative charged surface: 283.06	Volume: 336.75
Hydrophobic surface: 405.638	Hydrophilic surface: 221.428

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.