MMsINC Database Search


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MMsINC code: MMs02141568

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

O=C1NC(=Nc2c1cc(cc2)C)NC(=O)C(C)(C)C

InChI:

InChI=1/C14H17N3O2/c1-8-5-6-10-9(7-8)11(18)16-13(15-10)17-12(19)14(2,3)4/h5-7H,1-4H3,(H2,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9713 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -3.50657	SlogP: 1.88822	Reactive groups: 0

Topological Properties
Globularity: 0.0402478	Sterimol/B1: 3.55484	Sterimol/B2: 3.62161	Sterimol/B3: 3.62704
Sterimol/B4: 5.4096	Sterimol/L: 14.8693

Surface and Volume Properties
Accessible surface: 496.197	Positive charged surface: 314.818	Negative charged surface: 181.379	Volume: 252.25
Hydrophobic surface: 331.371	Hydrophilic surface: 164.826

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.