MMsINC Database Search


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MMsINC code: MMs00113138

Type: Neutral
Formula: C₁₇H₁₃N₃O₂

SMILES:

O(C(=O)Cn1c2c(c3nc4c(nc13)cccc4)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5561 kcal/mol

Physical Properties
Molecular Weight: 291.31 g/mol	logS: -4.80126	SlogP: 3.1771	Reactive groups: 1

Topological Properties
Globularity: 0.0605753	Sterimol/B1: 2.10307	Sterimol/B2: 2.34289	Sterimol/B3: 4.23696
Sterimol/B4: 10.1517	Sterimol/L: 13.3213

Surface and Volume Properties
Accessible surface: 523.505	Positive charged surface: 327.478	Negative charged surface: 190.809	Volume: 272.5
Hydrophobic surface: 446.984	Hydrophilic surface: 76.521

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.