MMsINC Database Search


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MMsINC code: MMs02671201

Type: Neutral
Formula: C₁₇H₁₃N₃O₂

SMILES:

O=C1N(CCc2[nH]c3c(n2)cccc3)C(=O)c2c1cccc2

InChI:

InChI=1/C17H13N3O2/c21-16-11-5-1-2-6-12(11)17(22)20(16)10-9-15-18-13-7-3-4-8-14(13)19-15/h1-8H,9-10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0445 kcal/mol

Physical Properties
Molecular Weight: 291.31 g/mol	logS: -4.01562	SlogP: 2.40157	Reactive groups: 0

Topological Properties
Globularity: 0.0210067	Sterimol/B1: 2.88975	Sterimol/B2: 2.98911	Sterimol/B3: 3.118
Sterimol/B4: 4.75376	Sterimol/L: 17.5707

Surface and Volume Properties
Accessible surface: 535.833	Positive charged surface: 302.959	Negative charged surface: 232.874	Volume: 270.5
Hydrophobic surface: 414.923	Hydrophilic surface: 120.91

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: no related molecules available.