MMsINC Database Search


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MMsINC code: MMs01751263

Type: Neutral
Formula: C₁₈H₁₆N₄O

SMILES:

O(C)c1ccccc1CNc1ncnc2c1[nH]c1c2cccc1

InChI:

InChI=1/C18H16N4O/c1-23-15-9-5-2-6-12(15)10-19-18-17-16(20-11-21-18)13-7-3-4-8-14(13)22-17/h2-9,11,22H,10H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2432 kcal/mol

Physical Properties
Molecular Weight: 304.353 g/mol	logS: -4.31912	SlogP: 3.9982	Reactive groups: 0

Topological Properties
Globularity: 0.11385	Sterimol/B1: 2.43511	Sterimol/B2: 3.12411	Sterimol/B3: 6.98221
Sterimol/B4: 7.09395	Sterimol/L: 16.2899

Surface and Volume Properties
Accessible surface: 567.227	Positive charged surface: 376.588	Negative charged surface: 184.654	Volume: 293.5
Hydrophobic surface: 464.822	Hydrophilic surface: 102.405

Pharmacophoric Properties
Hydrogen bond donors: 2	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.