MMsINC Database Search


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MMsINC code: MMs03219706

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

O=C(NC)C(NC(=O)C)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H17N3O2/c1-9(18)17-13(14(19)15-2)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8,13,16H,7H2,1-2H3,(H,15,19)(H,17,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4249 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -2.06231	SlogP: 0.96107	Reactive groups: 0

Topological Properties
Globularity: 0.116289	Sterimol/B1: 2.11697	Sterimol/B2: 2.93791	Sterimol/B3: 4.37381
Sterimol/B4: 8.017	Sterimol/L: 14.1049

Surface and Volume Properties
Accessible surface: 486.723	Positive charged surface: 323.353	Negative charged surface: 160.819	Volume: 255.875
Hydrophobic surface: 363.454	Hydrophilic surface: 123.269

Pharmacophoric Properties
Hydrogen bond donors: 3	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.