MMsINC Database Search


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MMsINC code: MMs00080467

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O=C(C)c1ccc(Nc2ncnc3c2cccc3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6968 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -4.37827	SlogP: 3.576	Reactive groups: 0

Topological Properties
Globularity: 0.0180279	Sterimol/B1: 2.53786	Sterimol/B2: 3.0444	Sterimol/B3: 3.70466
Sterimol/B4: 5.27218	Sterimol/L: 16.5613

Surface and Volume Properties
Accessible surface: 488.496	Positive charged surface: 284.201	Negative charged surface: 200.114	Volume: 254.25
Hydrophobic surface: 373.528	Hydrophilic surface: 114.968

Pharmacophoric Properties
Hydrogen bond donors: 1	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.