MMsINC Database Search


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MMsINC code: MMs00177584

Type: Ionized
Formula: C₁₀H₁₀N₃O₂-

SMILES:

O=C([O-])CCc1[nH]c2c(n1)cc(N)cc2

InChI:

InChI=1/C10H11N3O2/c11-6-1-2-7-8(5-6)13-9(12-7)3-4-10(14)15/h1-2,5H,3-4,11H2,(H,12,13)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.9778 kcal/mol

Physical Properties
Molecular Weight: 204.209 g/mol	logS: -1.53052	SlogP: -0.17243	Reactive groups: 0

Topological Properties
Globularity: 0.0441996	Sterimol/B1: 2.99479	Sterimol/B2: 3.18673	Sterimol/B3: 3.19797
Sterimol/B4: 4.75091	Sterimol/L: 13.9801

Surface and Volume Properties
Accessible surface: 401.085	Positive charged surface: 243.331	Negative charged surface: 157.754	Volume: 187.5
Hydrophobic surface: 200.293	Hydrophilic surface: 200.792

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00177583
ASINEX-ZINC00814385