MMsINC Database Search


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MMsINC code: MMs02692917

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(N\N=C\c1ccccc1C)c1c2[nH]ccc2ccc1

InChI:

InChI=1/C17H15N3O/c1-12-5-2-3-6-14(12)11-19-20-17(21)15-8-4-7-13-9-10-18-16(13)15/h2-11,18H,1H3,(H,20,21)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4478 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -4.30197	SlogP: 3.24022	Reactive groups: 0

Topological Properties
Globularity: 0.0028545	Sterimol/B1: 2.10636	Sterimol/B2: 2.48492	Sterimol/B3: 2.93805
Sterimol/B4: 6.60724	Sterimol/L: 17.0596

Surface and Volume Properties
Accessible surface: 523.872	Positive charged surface: 300.008	Negative charged surface: 218.078	Volume: 274.375
Hydrophobic surface: 421.197	Hydrophilic surface: 102.675

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.