MMsINC Database Search


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MMsINC code: MMs01574043

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

O=C(C)c1ccc(N=Nc2ccc(N(C)C)cc2)cc1

InChI:

InChI=1/C16H17N3O/c1-12(20)13-4-6-14(7-5-13)17-18-15-8-10-16(11-9-15)19(2)3/h4-11H,1-3H3/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8682 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -3.51736	SlogP: 4.3706	Reactive groups: 0

Topological Properties
Globularity: 0.0056277	Sterimol/B1: 2.36305	Sterimol/B2: 2.49697	Sterimol/B3: 2.87632
Sterimol/B4: 5.24824	Sterimol/L: 18.2865

Surface and Volume Properties
Accessible surface: 536.31	Positive charged surface: 340.361	Negative charged surface: 195.949	Volume: 272.125
Hydrophobic surface: 496.406	Hydrophilic surface: 39.904

Pharmacophoric Properties
Hydrogen bond donors: 0	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.