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MMsINC code: MMs01645072

Type: Neutral
Formula: C₁₈H₁₆N₄O

SMILES:

O=C(NCCc1c2c([nH]c1)cccc2)c1n[nH]c2c1cccc2

InChI:

InChI=1/C18H16N4O/c23-18(17-14-6-2-4-8-16(14)21-22-17)19-10-9-12-11-20-15-7-3-1-5-13(12)15/h1-8,11,20H,9-10H2,(H,19,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3125 kcal/mol

Physical Properties
Molecular Weight: 304.353 g/mol	logS: -4.08592	SlogP: 3.01667	Reactive groups: 0

Topological Properties
Globularity: 0.0597937	Sterimol/B1: 2.27284	Sterimol/B2: 2.306	Sterimol/B3: 4.77038
Sterimol/B4: 6.13007	Sterimol/L: 18.0765

Surface and Volume Properties
Accessible surface: 562.822	Positive charged surface: 328.523	Negative charged surface: 224.426	Volume: 295.5
Hydrophobic surface: 409.836	Hydrophilic surface: 152.986

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: no related molecules available.