MMsINC Database Search


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MMsINC code: MMs03153043

Type: Neutral
Formula: C₁₆H₁₃N₅O

SMILES:

Oc1ccccc1-c1nc(nc(n1)N)\C=C\c1ncccc1

InChI:

InChI=1/C16H13N5O/c17-16-20-14(9-8-11-5-3-4-10-18-11)19-15(21-16)12-6-1-2-7-13(12)22/h1-10,22H,(H2,17,19,20,21)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.24668 kcal/mol

Physical Properties
Molecular Weight: 291.314 g/mol	logS: -4.07041	SlogP: 2.3918	Reactive groups: 0

Topological Properties
Globularity: 0.00110837	Sterimol/B1: 2.13409	Sterimol/B2: 2.15418	Sterimol/B3: 2.56301
Sterimol/B4: 8.33582	Sterimol/L: 17.0006

Surface and Volume Properties
Accessible surface: 541.807	Positive charged surface: 334.993	Negative charged surface: 201.278	Volume: 273.375
Hydrophobic surface: 382.879	Hydrophilic surface: 158.928

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.