MMsINC Database Search


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MMsINC code: MMs00373784

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O=C1N(C)C(=Nc2c1cccc2)\C=C\c1cccnc1

InChI:

InChI=1/C16H13N3O/c1-19-15(9-8-12-5-4-10-17-11-12)18-14-7-3-2-6-13(14)16(19)20/h2-11H,1H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8654 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -3.10104	SlogP: 2.9106	Reactive groups: 0

Topological Properties
Globularity: 0.00350287	Sterimol/B1: 2.09801	Sterimol/B2: 2.22397	Sterimol/B3: 2.51296
Sterimol/B4: 7.66349	Sterimol/L: 16.1615

Surface and Volume Properties
Accessible surface: 492.597	Positive charged surface: 318.092	Negative charged surface: 174.505	Volume: 256.875
Hydrophobic surface: 425.883	Hydrophilic surface: 66.714

Pharmacophoric Properties
Hydrogen bond donors: 0	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.