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ASINEX-ZINC00873772

MMsINC code: MMs00202913

Type: Tautomer
Formula: C₁₀H₁₁N₃

SMILES:

n1cc(n(C)c1N)-c1ccccc1

InChI:

InChI=1/C10H11N3/c1-13-9(7-12-10(13)11)8-5-3-2-4-6-8/h2-7H,1H3,(H2,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4736 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 173.219 g/mol	logS: -2.60091	SlogP: 2.0285	Reactive groups: 0

Topological Properties
Globularity: 0.0188503	Sterimol/B1: 2.11815	Sterimol/B2: 2.25682	Sterimol/B3: 2.62785
Sterimol/B4: 5.93603	Sterimol/L: 12.1864

Surface and Volume Properties
Accessible surface: 368.173	Positive charged surface: 250.438	Negative charged surface: 117.735	Volume: 176
Hydrophobic surface: 269.869	Hydrophilic surface: 98.304

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs00202912
ASINEX-ZINC00873772