MMsINC Database Search


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MMsINC code: MMs02553768

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

O=C(N\N=C\c1c2c([nH]c1)cccc2)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C21H17N3O/c25-21(12-16-8-5-7-15-6-1-2-9-18(15)16)24-23-14-17-13-22-20-11-4-3-10-19(17)20/h1-11,13-14,22H,12H2,(H,24,25)/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.072 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -5.7674	SlogP: 4.01387	Reactive groups: 0

Topological Properties
Globularity: 0.10347	Sterimol/B1: 2.91202	Sterimol/B2: 3.59727	Sterimol/B3: 5.97354
Sterimol/B4: 7.01428	Sterimol/L: 16.3346

Surface and Volume Properties
Accessible surface: 603.559	Positive charged surface: 333.564	Negative charged surface: 255.59	Volume: 323
Hydrophobic surface: 485.999	Hydrophilic surface: 117.56

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.