MMsINC Database Search


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MMsINC code: MMs00310858

Type: Neutral
Formula: C₁₅H₁₄N₄O

SMILES:

O(C)c1ccc(cc1)\C=N\Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H14N4O/c1-20-12-8-6-11(7-9-12)10-16-19-15-17-13-4-2-3-5-14(13)18-15/h2-10H,1H3,(H2,17,18,19)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9815 kcal/mol

Physical Properties
Molecular Weight: 266.304 g/mol	logS: -4.07873	SlogP: 3.0175	Reactive groups: 0

Topological Properties
Globularity: 0.00227203	Sterimol/B1: 2.3745	Sterimol/B2: 2.37462	Sterimol/B3: 2.42231
Sterimol/B4: 6.61749	Sterimol/L: 17.677

Surface and Volume Properties
Accessible surface: 534.419	Positive charged surface: 350.621	Negative charged surface: 183.798	Volume: 261.375
Hydrophobic surface: 416.866	Hydrophilic surface: 117.553

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.