MMsINC Database Search


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MMsINC code: MMs02468344

Type: Neutral
Formula: C₁₀H₁₃N₃O

SMILES:

O=C(NN=C(C)C)c1ccc(N)cc1

InChI:

InChI=1/C10H13N3O/c1-7(2)12-13-10(14)8-3-5-9(11)6-4-8/h3-6H,11H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1805 kcal/mol

Physical Properties
Molecular Weight: 191.234 g/mol	logS: -1.80465	SlogP: 1.3944	Reactive groups: 0

Topological Properties
Globularity: 0.00942151	Sterimol/B1: 2.09792	Sterimol/B2: 2.29424	Sterimol/B3: 2.51352
Sterimol/B4: 5.59507	Sterimol/L: 14.2243

Surface and Volume Properties
Accessible surface: 418.598	Positive charged surface: 252.661	Negative charged surface: 165.937	Volume: 192.875
Hydrophobic surface: 293.797	Hydrophilic surface: 124.801

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.