MMsINC Database Search


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MMsINC code: MMs02135054

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O(C)c1ccc(cc1)-c1nc(ncc1)-c1ccncc1

InChI:

InChI=1/C16H13N3O/c1-20-14-4-2-12(3-5-14)15-8-11-18-16(19-15)13-6-9-17-10-7-13/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7447 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -4.16082	SlogP: 3.2142	Reactive groups: 0

Topological Properties
Globularity: 0.00303416	Sterimol/B1: 2.37444	Sterimol/B2: 2.37468	Sterimol/B3: 4.22233
Sterimol/B4: 6.03678	Sterimol/L: 16.963

Surface and Volume Properties
Accessible surface: 504.59	Positive charged surface: 344.554	Negative charged surface: 147.82	Volume: 262.25
Hydrophobic surface: 452.134	Hydrophilic surface: 52.456

Pharmacophoric Properties
Hydrogen bond donors: 0	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.