MMsINC Database Search


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MMsINC code: MMs01603156

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

O(C)c1cc(N\N=C/2\C=CC(=O)c3ncccc\23)ccc1

InChI:

InChI=1/C16H13N3O2/c1-21-12-5-2-4-11(10-12)18-19-14-7-8-15(20)16-13(14)6-3-9-17-16/h2-10,18H,1H3/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.972 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -3.21044	SlogP: 2.6589	Reactive groups: 1

Topological Properties
Globularity: 0.0186278	Sterimol/B1: 2.19939	Sterimol/B2: 3.14733	Sterimol/B3: 4.11621
Sterimol/B4: 5.71804	Sterimol/L: 15.8174

Surface and Volume Properties
Accessible surface: 505.091	Positive charged surface: 313.053	Negative charged surface: 192.037	Volume: 262.625
Hydrophobic surface: 409.222	Hydrophilic surface: 95.869

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.