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CHEMBLOCK-ZINC04623387

MMsINC code: MMs00563687

Type: Tautomer
Formula: C₁₀H₁₁N₃

SMILES:

n1c(n(cc1N)-c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3969 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 173.219 g/mol	logS: -1.7314	SlogP: 1.76292	Reactive groups: 0

Topological Properties
Globularity: 0.0790834	Sterimol/B1: 2.2977	Sterimol/B2: 2.56443	Sterimol/B3: 3.52372
Sterimol/B4: 6.13907	Sterimol/L: 12.2189

Surface and Volume Properties
Accessible surface: 380.659	Positive charged surface: 236.25	Negative charged surface: 144.409	Volume: 176.75
Hydrophobic surface: 267.297	Hydrophilic surface: 113.362

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:

MMs00563686
CHEMBLOCK-ZINC04623387