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MAYBRIDGE-ZINC05177580

MMsINC code: MMs02175376

Type: Tautomer
Formula: C₉H₁₁N₃

SMILES:

n1n(c2c(cccc2)c1CN)C

InChI:

InChI=1/C9H11N3/c1-12-9-5-3-2-4-7(9)8(6-10)11-12/h2-5H,6,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0596 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 161.208 g/mol	logS: -1.37945	SlogP: 1.6576	Reactive groups: 0

Topological Properties
Globularity: 0.0662222	Sterimol/B1: 2.38195	Sterimol/B2: 2.57653	Sterimol/B3: 2.80507
Sterimol/B4: 7.68345	Sterimol/L: 10.2531

Surface and Volume Properties
Accessible surface: 363.915	Positive charged surface: 252.974	Negative charged surface: 106.19	Volume: 165.25
Hydrophobic surface: 273.022	Hydrophilic surface: 90.893

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs02175375
MAYBRIDGE-ZINC05177580