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MMsINC code: MMs03149409

Type: Neutral
Formula: C₁₁H₁₄N₄O₃

SMILES:

O=C(Nc1cccnc1)CCC(=O)NCC(=O)N

InChI:

InChI=1/C11H14N4O3/c12-9(16)7-14-10(17)3-4-11(18)15-8-2-1-5-13-6-8/h1-2,5-6H,3-4,7H2,(H2,12,16)(H,14,17)(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3266 kcal/mol

Physical Properties
Molecular Weight: 250.258 g/mol	logS: -0.5438	SlogP: -0.5982	Reactive groups: 0

Topological Properties
Globularity: 0.0132274	Sterimol/B1: 2.42366	Sterimol/B2: 2.51747	Sterimol/B3: 2.93298
Sterimol/B4: 5.13117	Sterimol/L: 17.926

Surface and Volume Properties
Accessible surface: 490.139	Positive charged surface: 356.041	Negative charged surface: 134.097	Volume: 229.75
Hydrophobic surface: 268.925	Hydrophilic surface: 221.214

Pharmacophoric Properties
Hydrogen bond donors: 3	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.