MMsINC Database Search


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MMsINC code: MMs00500970

Type: Neutral
Formula: C₁₇H₁₃N₃O₂

SMILES:

O=C1N(Cc2nc3n(C=C(C=C3)C)c2)C(=O)c2c1cccc2

InChI:

InChI=1/C17H13N3O2/c1-11-6-7-15-18-12(9-19(15)8-11)10-20-16(21)13-4-2-3-5-14(13)17(20)22/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0166 kcal/mol

Physical Properties
Molecular Weight: 291.31 g/mol	logS: -3.10334	SlogP: 2.8333	Reactive groups: 0

Topological Properties
Globularity: 0.122674	Sterimol/B1: 2.89658	Sterimol/B2: 3.00624	Sterimol/B3: 5.34139
Sterimol/B4: 5.57553	Sterimol/L: 15.4124

Surface and Volume Properties
Accessible surface: 519.191	Positive charged surface: 291.876	Negative charged surface: 227.315	Volume: 272.5
Hydrophobic surface: 413.104	Hydrophilic surface: 106.087

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.