MMsINC Database Search


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MMsINC code: MMs00339417

Type: Neutral
Formula: C₁₀H₁₁N₃O

SMILES:

O=C(N\N=C/C=C/C)c1ccncc1

InChI:

InChI=1/C10H11N3O/c1-2-3-6-12-13-10(14)9-4-7-11-8-5-9/h2-8H,1H3,(H,13,14)/b3-2+,12-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6178 kcal/mol

Physical Properties
Molecular Weight: 189.218 g/mol	logS: -1.33874	SlogP: 1.3733	Reactive groups: 0

Topological Properties
Globularity: 0.00577097	Sterimol/B1: 2.37491	Sterimol/B2: 2.3752	Sterimol/B3: 3.11995
Sterimol/B4: 5.7056	Sterimol/L: 14.0873

Surface and Volume Properties
Accessible surface: 412.819	Positive charged surface: 268.151	Negative charged surface: 144.669	Volume: 191
Hydrophobic surface: 296.448	Hydrophilic surface: 116.371

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules: no related molecules available.