MMsINC Database Search


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MMsINC code: MMs00966778

Type: Neutral
Formula: C₁₈H₁₄N₄O

SMILES:

O=C1N(C(Nc2cccnc2)c2c1cccc2)c1cccnc1

InChI:

InChI=1/C18H14N4O/c23-18-16-8-2-1-7-15(16)17(21-13-5-3-9-19-11-13)22(18)14-6-4-10-20-12-14/h1-12,17,21H/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.794 kcal/mol

Physical Properties
Molecular Weight: 302.337 g/mol	logS: -2.32653	SlogP: 3.3432	Reactive groups: 0

Topological Properties
Globularity: 0.0843226	Sterimol/B1: 3.21894	Sterimol/B2: 3.73271	Sterimol/B3: 4.15993
Sterimol/B4: 7.91707	Sterimol/L: 13.2671

Surface and Volume Properties
Accessible surface: 517.778	Positive charged surface: 332.571	Negative charged surface: 185.208	Volume: 288.375
Hydrophobic surface: 437.976	Hydrophilic surface: 79.802

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.