MMsINC Database Search


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MMsINC code: MMs00090509

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=N/NC(=O)c1cc(ccc1)C

InChI:

InChI=1/C16H13N3O2/c1-10-5-4-6-11(9-10)15(20)19-18-14-12-7-2-3-8-13(12)17-16(14)21/h2-9H,1H3,(H,19,20)(H,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.014 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -4.6618	SlogP: 2.08122	Reactive groups: 0

Topological Properties
Globularity: 0.00498255	Sterimol/B1: 2.53607	Sterimol/B2: 2.538	Sterimol/B3: 4.97727
Sterimol/B4: 5.04423	Sterimol/L: 15.7745

Surface and Volume Properties
Accessible surface: 506.211	Positive charged surface: 263.015	Negative charged surface: 243.196	Volume: 261.125
Hydrophobic surface: 354.28	Hydrophilic surface: 151.931

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.