MMsINC Database Search


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MMsINC code: MMs00336529

Type: Neutral
Formula: C₁₆H₁₃N₅O

SMILES:

Oc1ccccc1-c1nc(nc(n1)N)\C=C\c1ccncc1

InChI:

InChI=1/C16H13N5O/c17-16-20-14(6-5-11-7-9-18-10-8-11)19-15(21-16)12-3-1-2-4-13(12)22/h1-10,22H,(H2,17,19,20,21)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.049 kcal/mol

Physical Properties
Molecular Weight: 291.314 g/mol	logS: -3.91749	SlogP: 2.3918	Reactive groups: 0

Topological Properties
Globularity: 0.0011792	Sterimol/B1: 2.13437	Sterimol/B2: 2.15697	Sterimol/B3: 2.56358
Sterimol/B4: 8.30056	Sterimol/L: 16.9561

Surface and Volume Properties
Accessible surface: 536.319	Positive charged surface: 344.442	Negative charged surface: 186.341	Volume: 274.5
Hydrophobic surface: 374.987	Hydrophilic surface: 161.332

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.