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MMsINC code: MMs00045329

Type: Neutral
Formula: C₁₄H₁₆N₄O₃

SMILES:

O1CCCC1CNC(=O)C1=Nc2c(cccc2)C(=O)N1N

InChI:

InChI=1/C14H16N4O3/c15-18-12(13(19)16-8-9-4-3-7-21-9)17-11-6-2-1-5-10(11)14(18)20/h1-2,5-6,9H,3-4,7-8,15H2,(H,16,19)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7123 kcal/mol

Physical Properties
Molecular Weight: 288.307 g/mol	logS: -3.03897	SlogP: 0.3413	Reactive groups: 0

Topological Properties
Globularity: 0.0222461	Sterimol/B1: 3.00581	Sterimol/B2: 3.22577	Sterimol/B3: 3.40108
Sterimol/B4: 7.05575	Sterimol/L: 15.7583

Surface and Volume Properties
Accessible surface: 519.004	Positive charged surface: 355.032	Negative charged surface: 163.972	Volume: 263
Hydrophobic surface: 366.703	Hydrophilic surface: 152.301

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: no related molecules available.