MMsINC Database Search


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MMsINC code: MMs00830037

Type: Neutral
Formula: C₁₇H₁₃N₃O

SMILES:

O=C1NC(c2c1[nH]nc2-c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H13N3O/c21-17-16-13(14(18-17)11-7-3-1-4-8-11)15(19-20-16)12-9-5-2-6-10-12/h1-10,14H,(H,18,21)(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7879 kcal/mol

Physical Properties
Molecular Weight: 275.311 g/mol	logS: -4.40545	SlogP: 3.005	Reactive groups: 0

Topological Properties
Globularity: 0.219996	Sterimol/B1: 3.41777	Sterimol/B2: 3.85548	Sterimol/B3: 5.40869
Sterimol/B4: 5.86725	Sterimol/L: 12.2248

Surface and Volume Properties
Accessible surface: 481.926	Positive charged surface: 263.594	Negative charged surface: 218.332	Volume: 266.125
Hydrophobic surface: 337.111	Hydrophilic surface: 144.815

Pharmacophoric Properties
Hydrogen bond donors: 3	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.