MMsINC Database Search


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MMsINC code: MMs02880067

Type: Neutral
Formula: C₁₁H₁₇N₃O

SMILES:

O=C(Nc1ccc(cc1C)C)NN(C)C

InChI:

InChI=1/C11H17N3O/c1-8-5-6-10(9(2)7-8)12-11(15)13-14(3)4/h5-7H,1-4H3,(H2,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8696 kcal/mol

Physical Properties
Molecular Weight: 207.277 g/mol	logS: -1.83545	SlogP: 1.90154	Reactive groups: 0

Topological Properties
Globularity: 0.0552762	Sterimol/B1: 3.05111	Sterimol/B2: 3.38917	Sterimol/B3: 3.58923
Sterimol/B4: 4.81935	Sterimol/L: 13.4801

Surface and Volume Properties
Accessible surface: 446.052	Positive charged surface: 326.962	Negative charged surface: 119.09	Volume: 217.375
Hydrophobic surface: 388.056	Hydrophilic surface: 57.996

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.