MMsINC Database Search


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MMsINC code: MMs02989717

Type: Neutral
Formula: C₁₁H₁₄IN₅

SMILES:

Ic1ccc(N2C(N=C(N=C2N)N)(C)C)cc1

InChI:

InChI=1/C11H14IN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.8562 kcal/mol

Physical Properties
Molecular Weight: 343.172 g/mol	logS: -3.80299	SlogP: 1.4767	Reactive groups: 0

Topological Properties
Globularity: 0.256705	Sterimol/B1: 2.33816	Sterimol/B2: 2.84603	Sterimol/B3: 4.41295
Sterimol/B4: 6.23722	Sterimol/L: 14.2635

Surface and Volume Properties
Accessible surface: 472.331	Positive charged surface: 259.438	Negative charged surface: 212.894	Volume: 246.125
Hydrophobic surface: 280.324	Hydrophilic surface: 192.007

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.