MMsINC Database Search


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MMsINC code: MMs00101125

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

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

InChI:

InChI=1/C17H15N3O3/c1-11(15(21)19-10-12-5-4-8-18-9-12)20-16(22)13-6-2-3-7-14(13)17(20)23/h2-9,11H,10H2,1H3,(H,19,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0464 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -2.94427	SlogP: 1.6489	Reactive groups: 0

Topological Properties
Globularity: 0.0650165	Sterimol/B1: 2.29574	Sterimol/B2: 3.76407	Sterimol/B3: 4.5175
Sterimol/B4: 5.72242	Sterimol/L: 18.0214

Surface and Volume Properties
Accessible surface: 551.869	Positive charged surface: 341.607	Negative charged surface: 210.262	Volume: 289.5
Hydrophobic surface: 411.361	Hydrophilic surface: 140.508

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