MMsINC Database Search


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MMsINC code: MMs03470576

Type: Neutral
Formula: C₁₂H₁₄N₃-

SMILES:

[nH]1c2c(nc1C1[N-]CCCC1)cccc2

InChI:

InChI=1/C12H14N3/c1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11/h1-2,5-6,11H,3-4,7-8H2,(H,14,15)/q-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4014 kcal/mol

Physical Properties
Molecular Weight: 200.265 g/mol	logS: -2.15544	SlogP: 3.2571	Reactive groups: 0

Topological Properties
Globularity: 0.0751808	Sterimol/B1: 3.41112	Sterimol/B2: 3.51902	Sterimol/B3: 3.84519
Sterimol/B4: 4.39808	Sterimol/L: 13.7641

Surface and Volume Properties
Accessible surface: 426.193	Positive charged surface: 277.22	Negative charged surface: 148.972	Volume: 205.625
Hydrophobic surface: 370.097	Hydrophilic surface: 56.096

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

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.