MMsINC Database Search


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MMsINC code: MMs02612727

Type: Neutral
Formula: C₁₈H₁₄N₄O

SMILES:

O(C)c1ccc(cc1)-c1n[nH]cc1-c1nc2c(nc1)cccc2

InChI:

InChI=1/C18H14N4O/c1-23-13-8-6-12(7-9-13)18-14(10-20-22-18)17-11-19-15-4-2-3-5-16(15)21-17/h2-11H,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.218 kcal/mol

Physical Properties
Molecular Weight: 302.337 g/mol	logS: -3.96086	SlogP: 3.6955	Reactive groups: 0

Topological Properties
Globularity: 0.0415513	Sterimol/B1: 2.5398	Sterimol/B2: 3.57152	Sterimol/B3: 4.07648
Sterimol/B4: 8.67321	Sterimol/L: 13.8895

Surface and Volume Properties
Accessible surface: 521.954	Positive charged surface: 331.594	Negative charged surface: 190.36	Volume: 288.5
Hydrophobic surface: 388.622	Hydrophilic surface: 133.332

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.