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MMsINC code: MMs00344051

Type: Neutral
Formula: C₁₇H₁₈N₄O₃

SMILES:

OC(=O)CCC(=O)Nc1nn(c2nc3c(cc(cc3)C)cc12)CC

InChI:

InChI=1/C17H18N4O3/c1-3-21-17-12(9-11-8-10(2)4-5-13(11)18-17)16(20-21)19-14(22)6-7-15(23)24/h4-5,8-9H,3,6-7H2,1-2H3,(H,23,24)(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9976 kcal/mol

Physical Properties
Molecular Weight: 326.356 g/mol	logS: -4.46137	SlogP: 2.98252	Reactive groups: 0

Topological Properties
Globularity: 0.0178777	Sterimol/B1: 2.04481	Sterimol/B2: 2.56093	Sterimol/B3: 3.42156
Sterimol/B4: 9.74172	Sterimol/L: 18.24

Surface and Volume Properties
Accessible surface: 607.696	Positive charged surface: 390.578	Negative charged surface: 205.735	Volume: 305.375
Hydrophobic surface: 407.43	Hydrophilic surface: 200.266

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00344052
ASINEX-ZINC04502251