MMsINC Database Search


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MMsINC code: MMs00274470

Type: Neutral
Formula: C₁₁H₁₂N₄O

SMILES:

O=C(Nc1ccc(N)cc1)c1nn(cc1)C

InChI:

InChI=1/C11H12N4O/c1-15-7-6-10(14-15)11(16)13-9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5179 kcal/mol

Physical Properties
Molecular Weight: 216.244 g/mol	logS: -1.55872	SlogP: 1.6138	Reactive groups: 0

Topological Properties
Globularity: 0.0141366	Sterimol/B1: 2.28707	Sterimol/B2: 2.56773	Sterimol/B3: 2.8118
Sterimol/B4: 5.33342	Sterimol/L: 15.1294

Surface and Volume Properties
Accessible surface: 442.443	Positive charged surface: 294.149	Negative charged surface: 148.294	Volume: 208.125
Hydrophobic surface: 292.706	Hydrophilic surface: 149.737

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules: no related molecules available.