MMsINC Database Search


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MMsINC code: MMs00088086

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

OC(=O)C1NC(c2[nH]c3c(c2C1)cccc3)c1cccnc1

InChI:

InChI=1/C17H15N3O2/c21-17(22)14-8-12-11-5-1-2-6-13(11)19-16(12)15(20-14)10-4-3-7-18-9-10/h1-7,9,14-15,19-20H,8H2,(H,21,22)/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6989 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -2.25767	SlogP: 2.34667	Reactive groups: 0

Topological Properties
Globularity: 0.160681	Sterimol/B1: 3.28251	Sterimol/B2: 3.45326	Sterimol/B3: 4.05717
Sterimol/B4: 6.87468	Sterimol/L: 13.5006

Surface and Volume Properties
Accessible surface: 504.648	Positive charged surface: 329.627	Negative charged surface: 170.156	Volume: 272.875
Hydrophobic surface: 372.132	Hydrophilic surface: 132.516

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.