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MMsINC code: MMs02140485

Type: Tautomer
Formula: C₁₀H₁₃N₃

SMILES:

N1=C(NCC1C)c1ccccc1N

InChI:

InChI=1/C10H13N3/c1-7-6-12-10(13-7)8-4-2-3-5-9(8)11/h2-5,7H,6,11H2,1H3,(H,12,13)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6526 kcal/mol

Physical Properties
Molecular Weight: 175.235 g/mol	logS: -1.82271	SlogP: 1.0071	Reactive groups: 0

Topological Properties
Globularity: 0.051967	Sterimol/B1: 2.41858	Sterimol/B2: 3.51356	Sterimol/B3: 3.60697
Sterimol/B4: 4.66159	Sterimol/L: 12.2827

Surface and Volume Properties
Accessible surface: 386.343	Positive charged surface: 279.904	Negative charged surface: 106.439	Volume: 180.5
Hydrophobic surface: 277.792	Hydrophilic surface: 108.551

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs02140484
MAYBRIDGE-ZINC00145444