MMsINC Database Search


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MMsINC code: MMs01087789

Type: Neutral
Formula: C₁₄H₁₂IN₃O₂

SMILES:

Ic1cc(\C=N/NC(=O)c2ccc(nc2)C)c(O)cc1

InChI:

InChI=1/C14H12IN3O2/c1-9-2-3-10(7-16-9)14(20)18-17-8-11-6-12(15)4-5-13(11)19/h2-8,19H,1H3,(H,18,20)/b17-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.509 kcal/mol

Physical Properties
Molecular Weight: 381.173 g/mol	logS: -3.22297	SlogP: 2.46412	Reactive groups: 0

Topological Properties
Globularity: 0.042916	Sterimol/B1: 2.80217	Sterimol/B2: 3.70655	Sterimol/B3: 4.77693
Sterimol/B4: 6.4928	Sterimol/L: 14.2982

Surface and Volume Properties
Accessible surface: 510.28	Positive charged surface: 260.079	Negative charged surface: 250.201	Volume: 272.875
Hydrophobic surface: 376.11	Hydrophilic surface: 134.17

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.