MMsINC Database Search


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MMsINC code: MMs00890635

Type: Neutral
Formula: C₁₈H₁₈N₆O₂

SMILES:

O=C1N2C(=Nc3n(C)c(cc13)C(=O)NCCCn1ccnc1)C=CC=C2

InChI:

InChI=1/C18H18N6O2/c1-22-14(17(25)20-6-4-8-23-10-7-19-12-23)11-13-16(22)21-15-5-2-3-9-24(15)18(13)26/h2-3,5,7,9-12H,4,6,8H2,1H3,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4749 kcal/mol

Physical Properties
Molecular Weight: 350.382 g/mol	logS: -2.45457	SlogP: 2.2366	Reactive groups: 0

Topological Properties
Globularity: 0.0186336	Sterimol/B1: 1.969	Sterimol/B2: 3.40169	Sterimol/B3: 3.79046
Sterimol/B4: 7.97966	Sterimol/L: 19.9006

Surface and Volume Properties
Accessible surface: 609.586	Positive charged surface: 411.655	Negative charged surface: 197.93	Volume: 328.625
Hydrophobic surface: 477.96	Hydrophilic surface: 131.626

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.