MMsINC Database Search


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MMsINC code: MMs02901493

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

O=C1c2c(cccc2)C(=O)C1=C(Nc1ncccc1N)C

InChI:

InChI=1/C16H13N3O2/c1-9(19-16-12(17)7-4-8-18-16)13-14(20)10-5-2-3-6-11(10)15(13)21/h2-8H,17H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.333 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -3.09666	SlogP: 2.4289	Reactive groups: 1

Topological Properties
Globularity: 0.0831689	Sterimol/B1: 2.05265	Sterimol/B2: 2.11565	Sterimol/B3: 4.90119
Sterimol/B4: 6.56245	Sterimol/L: 15.0417

Surface and Volume Properties
Accessible surface: 489.342	Positive charged surface: 305.016	Negative charged surface: 184.327	Volume: 262.25
Hydrophobic surface: 360.19	Hydrophilic surface: 129.152

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.