MMsINC Database Search


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MMsINC code: MMs00856096

Type: Neutral
Formula: C₁₈H₁₇IN₄

SMILES:

Ic1ccc(cc1)C1Nc2n(ncn2)C(C1)c1ccc(cc1)C

InChI:

InChI=1/C18H17IN4/c1-12-2-4-14(5-3-12)17-10-16(13-6-8-15(19)9-7-13)22-18-20-11-21-23(17)18/h2-9,11,16-17H,10H2,1H3,(H,20,21,22)/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1329 kcal/mol

Physical Properties
Molecular Weight: 416.266 g/mol	logS: -5.62744	SlogP: 4.52842	Reactive groups: 0

Topological Properties
Globularity: 0.128481	Sterimol/B1: 3.33922	Sterimol/B2: 3.35471	Sterimol/B3: 4.65599
Sterimol/B4: 8.29124	Sterimol/L: 17.0059

Surface and Volume Properties
Accessible surface: 592.738	Positive charged surface: 314.518	Negative charged surface: 278.219	Volume: 323.875
Hydrophobic surface: 494.631	Hydrophilic surface: 98.107

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

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.