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MMsINC code: MMs01357861

Type: Neutral
Formula: C₁₀H₁₅N₃O

SMILES:

O=C(NN)CNC(C)c1ccccc1

InChI:

InChI=1/C10H15N3O/c1-8(12-7-10(14)13-11)9-5-3-2-4-6-9/h2-6,8,12H,7,11H2,1H3,(H,13,14)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4211 kcal/mol

Physical Properties
Molecular Weight: 193.25 g/mol	logS: -1.71108	SlogP: 0.4226	Reactive groups: 0

Topological Properties
Globularity: 0.0966532	Sterimol/B1: 2.19437	Sterimol/B2: 2.41065	Sterimol/B3: 4.51771
Sterimol/B4: 5.80139	Sterimol/L: 14.0505

Surface and Volume Properties
Accessible surface: 429.383	Positive charged surface: 274.061	Negative charged surface: 155.321	Volume: 199.625
Hydrophobic surface: 261.646	Hydrophilic surface: 167.737

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01357862
ENAMINE-ZINC03299719