MMsINC Database Search


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MMsINC code: MMs00598193

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

O=C(N\N=C\c1ccc(cc1)C(C)C)c1cccnc1

InChI:

InChI=1/C16H17N3O/c1-12(2)14-7-5-13(6-8-14)10-18-19-16(20)15-4-3-9-17-11-15/h3-12H,1-2H3,(H,19,20)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.639 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -3.78437	SlogP: 2.9689	Reactive groups: 0

Topological Properties
Globularity: 0.0213201	Sterimol/B1: 2.37419	Sterimol/B2: 3.14706	Sterimol/B3: 4.87433
Sterimol/B4: 5.16525	Sterimol/L: 18.3247

Surface and Volume Properties
Accessible surface: 544.147	Positive charged surface: 357.107	Negative charged surface: 187.04	Volume: 277
Hydrophobic surface: 408.621	Hydrophilic surface: 135.526

Pharmacophoric Properties
Hydrogen bond donors: 1	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.