MMsINC Database Search


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MMsINC code: MMs02040563

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

O=C1NN=C(c2c1cccc2)CNC(=O)C(C)(C)C

InChI:

InChI=1/C14H17N3O2/c1-14(2,3)13(19)15-8-11-9-6-4-5-7-10(9)12(18)17-16-11/h4-7H,8H2,1-3H3,(H,15,19)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2611 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -2.97669	SlogP: 1.2964	Reactive groups: 0

Topological Properties
Globularity: 0.0452962	Sterimol/B1: 3.33462	Sterimol/B2: 3.62341	Sterimol/B3: 3.6249
Sterimol/B4: 5.93293	Sterimol/L: 15.034

Surface and Volume Properties
Accessible surface: 499.78	Positive charged surface: 305.194	Negative charged surface: 194.587	Volume: 256.375
Hydrophobic surface: 315.625	Hydrophilic surface: 184.155

Pharmacophoric Properties
Hydrogen bond donors: 2	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.