MMsINC Database Search


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MMsINC code: MMs02011160

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O=C(C(=O)NCc1cccnc1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C17H15N3O2/c1-11-15(13-6-2-3-7-14(13)20-11)16(21)17(22)19-10-12-5-4-8-18-9-12/h2-9,20H,10H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6139 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -2.97541	SlogP: 2.63682	Reactive groups: 0

Topological Properties
Globularity: 0.0334869	Sterimol/B1: 2.1887	Sterimol/B2: 3.42284	Sterimol/B3: 3.52145
Sterimol/B4: 8.40506	Sterimol/L: 16.7777

Surface and Volume Properties
Accessible surface: 548.093	Positive charged surface: 331.264	Negative charged surface: 212.548	Volume: 280.625
Hydrophobic surface: 431.817	Hydrophilic surface: 116.276

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.