MMsINC Database Search


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MMsINC code: MMs02211723

Type: Neutral
Formula: C₁₅H₁₃IN₄O₂

SMILES:

Ic1cc(cc(OC)c1O)\C=N\Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H13IN4O2/c1-22-13-7-9(6-10(16)14(13)21)8-17-20-15-18-11-4-2-3-5-12(11)19-15/h2-8,21H,1H3,(H2,18,19,20)/b17-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3857 kcal/mol

Physical Properties
Molecular Weight: 408.199 g/mol	logS: -4.7083	SlogP: 3.3277	Reactive groups: 0

Topological Properties
Globularity: 0.00296516	Sterimol/B1: 2.35524	Sterimol/B2: 2.38752	Sterimol/B3: 2.46745
Sterimol/B4: 8.20204	Sterimol/L: 18.0578

Surface and Volume Properties
Accessible surface: 588.13	Positive charged surface: 335.254	Negative charged surface: 252.877	Volume: 297.625
Hydrophobic surface: 432.55	Hydrophilic surface: 155.58

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.