MMsINC Database Search


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MMsINC code: MMs00580929

Type: Tautomer
Formula: C₁₂H₁₃N₃

SMILES:

[nH]1c2c(nc1)C(NCC2)c1ccccc1

InChI:

InChI=1/C12H13N3/c1-2-4-9(5-3-1)11-12-10(6-7-13-11)14-8-15-12/h1-5,8,11,13H,6-7H2,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0231 kcal/mol

Physical Properties
Molecular Weight: 199.257 g/mol	logS: -1.98721	SlogP: 1.74027	Reactive groups: 0

Topological Properties
Globularity: 0.178291	Sterimol/B1: 3.3501	Sterimol/B2: 4.22625	Sterimol/B3: 4.3237
Sterimol/B4: 5.18372	Sterimol/L: 11.8045

Surface and Volume Properties
Accessible surface: 409.002	Positive charged surface: 298.036	Negative charged surface: 110.966	Volume: 199.5
Hydrophobic surface: 348.875	Hydrophilic surface: 60.127

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Parent related molecule:

MMs00580928
CHEMBLOCK-ZINC05279843