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MMsINC code: MMs03677643

Type: Neutral
Formula: C₁₁H₁₄N₄O₃

SMILES:

O=C(NCC(=O)NC(N)C(=O)N)c1ccccc1

InChI:

InChI=1/C11H14N4O3/c12-9(10(13)17)15-8(16)6-14-11(18)7-4-2-1-3-5-7/h1-5,9H,6,12H2,(H2,13,17)(H,14,18)(H,15,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1465 kcal/mol

Physical Properties
Molecular Weight: 250.258 g/mol	logS: -1.55423	SlogP: -1.6973	Reactive groups: 0

Topological Properties
Globularity: 0.0358401	Sterimol/B1: 2.92629	Sterimol/B2: 3.26281	Sterimol/B3: 3.70247
Sterimol/B4: 5.06968	Sterimol/L: 16.1028

Surface and Volume Properties
Accessible surface: 487.713	Positive charged surface: 294.664	Negative charged surface: 193.049	Volume: 227.625
Hydrophobic surface: 233.263	Hydrophilic surface: 254.45

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.