MMsINC Database Search


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MMsINC code: MMs03331363

Type: Neutral
Formula: C₁₇H₁₃N₃O₂

SMILES:

OC(=O)c1cc2nc3c4c(n(c3nc2cc1)CC)cccc4

InChI:

InChI=1/C17H13N3O2/c1-2-20-14-6-4-3-5-11(14)15-16(20)19-12-8-7-10(17(21)22)9-13(12)18-15/h3-9H,2H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3927 kcal/mol

Physical Properties
Molecular Weight: 291.31 g/mol	logS: -4.6897	SlogP: 3.7222	Reactive groups: 0

Topological Properties
Globularity: 0.0191434	Sterimol/B1: 2.05203	Sterimol/B2: 2.48304	Sterimol/B3: 3.41722
Sterimol/B4: 8.21356	Sterimol/L: 15.9365

Surface and Volume Properties
Accessible surface: 516.732	Positive charged surface: 304.232	Negative charged surface: 206.53	Volume: 271.375
Hydrophobic surface: 357.57	Hydrophilic surface: 159.162

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03331364
PUBCHEM-ZINC05636429