MMsINC Database Search


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MMsINC code: MMs00599032

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

O=C1N(C)C(=O)N(C)C(NC(C)c2ccccc2)=C1

InChI:

InChI=1/C14H17N3O2/c1-10(11-7-5-4-6-8-11)15-12-9-13(18)17(3)14(19)16(12)2/h4-10,15H,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.6623 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -2.41788	SlogP: 1.7979	Reactive groups: 0

Topological Properties
Globularity: 0.0755352	Sterimol/B1: 2.14417	Sterimol/B2: 2.99405	Sterimol/B3: 5.01391
Sterimol/B4: 5.95545	Sterimol/L: 14.8269

Surface and Volume Properties
Accessible surface: 485.444	Positive charged surface: 325.558	Negative charged surface: 159.885	Volume: 251.75
Hydrophobic surface: 377.587	Hydrophilic surface: 107.857

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.