MMsINC Database Search


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MMsINC code: MMs03945519

Type: Neutral
Formula: C₁₇H₁₇N₄O+

SMILES:

O=C(N\N=C\c1ccccc1)c1[n+]2c([nH]c1C)cc(cc2)C

InChI:

InChI=1/C17H16N4O/c1-12-8-9-21-15(10-12)19-13(2)16(21)17(22)20-18-11-14-6-4-3-5-7-14/h3-11H,1-2H3,(H,20,22)/p+1/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.766 kcal/mol

Physical Properties
Molecular Weight: 293.35 g/mol	logS: -4.6764	SlogP: 2.13414	Reactive groups: 0

Topological Properties
Globularity: 0.0483478	Sterimol/B1: 2.34289	Sterimol/B2: 3.69265	Sterimol/B3: 3.85859
Sterimol/B4: 7.77094	Sterimol/L: 18.0426

Surface and Volume Properties
Accessible surface: 576.45	Positive charged surface: 364.855	Negative charged surface: 211.596	Volume: 292.375
Hydrophobic surface: 452.084	Hydrophilic surface: 124.366

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.