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MMsINC code: MMs01243026

Type: Neutral
Formula: C₁₅H₁₆N₄O₃

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)C(OC)c1ccccc1)C

InChI:

InChI=1/C15H16N4O3/c1-18-13-10(14(20)19(2)15(18)21)16-12(17-13)11(22-3)9-7-5-4-6-8-9/h4-8,11H,1-3H3,(H,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.0456 kcal/mol

Physical Properties
Molecular Weight: 300.318 g/mol	logS: -2.51024	SlogP: 1.8828	Reactive groups: 0

Topological Properties
Globularity: 0.129374	Sterimol/B1: 2.19516	Sterimol/B2: 2.22076	Sterimol/B3: 5.64906
Sterimol/B4: 8.48392	Sterimol/L: 13.8306

Surface and Volume Properties
Accessible surface: 534.23	Positive charged surface: 387.09	Negative charged surface: 147.139	Volume: 276.875
Hydrophobic surface: 422.676	Hydrophilic surface: 111.554

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01243027
ENAMINE-ZINC01620727