MMsINC Database Search


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MMsINC code: MMs02651501

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O=C(N)c1cc(\N=C\c2c3c([nH]c2)cccc3)ccc1

InChI:

InChI=1/C16H13N3O/c17-16(20)11-4-3-5-13(8-11)18-9-12-10-19-15-7-2-1-6-14(12)15/h1-10,19H,(H2,17,20)/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6176 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -3.85164	SlogP: 3.0174	Reactive groups: 0

Topological Properties
Globularity: 0.0298921	Sterimol/B1: 2.38566	Sterimol/B2: 2.47861	Sterimol/B3: 3.55446
Sterimol/B4: 6.84626	Sterimol/L: 15.5822

Surface and Volume Properties
Accessible surface: 502.447	Positive charged surface: 278.509	Negative charged surface: 218.095	Volume: 255.625
Hydrophobic surface: 333.378	Hydrophilic surface: 169.069

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.