MMsINC Database Search


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MMsINC code: MMs03264611

Type: Neutral
Formula: C₁₈H₁₆N₄O

SMILES:

OCCn1c2c(nc1\C=C\c1[nH]c3c(n1)cccc3)cccc2

InChI:

InChI=1/C18H16N4O/c23-12-11-22-16-8-4-3-7-15(16)21-18(22)10-9-17-19-13-5-1-2-6-14(13)20-17/h1-10,23H,11-12H2,(H,19,20)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5342 kcal/mol

Physical Properties
Molecular Weight: 304.353 g/mol	logS: -3.82667	SlogP: 3.3417	Reactive groups: 0

Topological Properties
Globularity: 0.0148532	Sterimol/B1: 2.7453	Sterimol/B2: 2.77079	Sterimol/B3: 4.59812
Sterimol/B4: 6.35533	Sterimol/L: 17.8588

Surface and Volume Properties
Accessible surface: 578.573	Positive charged surface: 343.571	Negative charged surface: 235.002	Volume: 294.625
Hydrophobic surface: 461.353	Hydrophilic surface: 117.22

Pharmacophoric Properties
Hydrogen bond donors: 3	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.