MMsINC Database Search


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MMsINC code: MMs01361328

Type: Neutral
Formula: C₁₈H₁₄N₄O₂

SMILES:

O=C/1N(c2c(cccc2)\C\1=N/NC(=O)c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C18H14N4O2/c1-22-15-9-5-3-7-12(15)16(18(22)24)20-21-17(23)13-10-19-14-8-4-2-6-11(13)14/h2-10,19H,1H3,(H,21,23)/b20-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3748 kcal/mol

Physical Properties
Molecular Weight: 318.336 g/mol	logS: -4.37179	SlogP: 2.2784	Reactive groups: 0

Topological Properties
Globularity: 0.00199305	Sterimol/B1: 2.10824	Sterimol/B2: 2.22106	Sterimol/B3: 2.51362
Sterimol/B4: 7.70694	Sterimol/L: 18.0328

Surface and Volume Properties
Accessible surface: 559.795	Positive charged surface: 319.766	Negative charged surface: 234.116	Volume: 294.25
Hydrophobic surface: 415.773	Hydrophilic surface: 144.022

Pharmacophoric Properties
Hydrogen bond donors: 2	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.