MMsINC Database Search


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MMsINC code: MMs00440234

Type: Neutral
Formula: C₁₅H₁₈N₄O₂

SMILES:

Oc1nc(nc2c1cccc2)CN1CCC(CC1)C(=O)N

InChI:

InChI=1/C15H18N4O2/c16-14(20)10-5-7-19(8-6-10)9-13-17-12-4-2-1-3-11(12)15(21)18-13/h1-4,10H,5-9H2,(H2,16,20)(H,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4085 kcal/mol

Physical Properties
Molecular Weight: 286.335 g/mol	logS: -2.37442	SlogP: 1.2991	Reactive groups: 0

Topological Properties
Globularity: 0.106014	Sterimol/B1: 3.07422	Sterimol/B2: 3.7094	Sterimol/B3: 4.08733
Sterimol/B4: 5.48055	Sterimol/L: 14.8459

Surface and Volume Properties
Accessible surface: 519.554	Positive charged surface: 354.73	Negative charged surface: 159.289	Volume: 270.375
Hydrophobic surface: 326.155	Hydrophilic surface: 193.399

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00440235
ASINEX-ZINC05045292