MMsINC Database Search


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MMsINC code: MMs00500455

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(N\N=C\c1c2c([nH]c1C)cccc2)c1ccccc1

InChI:

InChI=1/C17H15N3O/c1-12-15(14-9-5-6-10-16(14)19-12)11-18-20-17(21)13-7-3-2-4-8-13/h2-11,19H,1H3,(H,20,21)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6002 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -4.14144	SlogP: 3.24022	Reactive groups: 0

Topological Properties
Globularity: 0.00230158	Sterimol/B1: 2.10362	Sterimol/B2: 2.34233	Sterimol/B3: 2.51206
Sterimol/B4: 7.48482	Sterimol/L: 17.5944

Surface and Volume Properties
Accessible surface: 535.823	Positive charged surface: 300.394	Negative charged surface: 229.614	Volume: 273.75
Hydrophobic surface: 438.196	Hydrophilic surface: 97.627

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.