MMsINC Database Search


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MMsINC code: MMs00846329

Type: Neutral
Formula: C₁₈H₁₆N₄O

SMILES:

Oc1c2c(nc3c1cnc(N1CCCCC1)c3C#N)cccc2

InChI:

InChI=1/C18H16N4O/c19-10-13-16-14(11-20-18(13)22-8-4-1-5-9-22)17(23)12-6-2-3-7-15(12)21-16/h2-3,6-7,11H,1,4-5,8-9H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.123 kcal/mol

Physical Properties
Molecular Weight: 304.353 g/mol	logS: -3.54376	SlogP: 3.35058	Reactive groups: 0

Topological Properties
Globularity: 0.0491125	Sterimol/B1: 3.57271	Sterimol/B2: 3.67099	Sterimol/B3: 4.60984
Sterimol/B4: 5.26184	Sterimol/L: 16.5147

Surface and Volume Properties
Accessible surface: 537.476	Positive charged surface: 362.519	Negative charged surface: 164.265	Volume: 292.375
Hydrophobic surface: 401.811	Hydrophilic surface: 135.665

Pharmacophoric Properties
Hydrogen bond donors: 1	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.