MMsINC Database Search


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MMsINC code: MMs00077968

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

O=C1N(CCC(=O)NCc2cccnc2)C(=O)c2c1cccc2

InChI:

InChI=1/C17H15N3O3/c21-15(19-11-12-4-3-8-18-10-12)7-9-20-16(22)13-5-1-2-6-14(13)17(20)23/h1-6,8,10H,7,9,11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1662 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -2.49898	SlogP: 1.6505	Reactive groups: 0

Topological Properties
Globularity: 0.0654927	Sterimol/B1: 2.36427	Sterimol/B2: 3.76055	Sterimol/B3: 4.23011
Sterimol/B4: 5.07667	Sterimol/L: 17.9462

Surface and Volume Properties
Accessible surface: 569.434	Positive charged surface: 353.838	Negative charged surface: 215.596	Volume: 287
Hydrophobic surface: 425.345	Hydrophilic surface: 144.089

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.