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MMsINC code: MMs03924855

Type: Neutral
Formula: C₁₃H₁₈N₄O₃

SMILES:

O=C(NCC(=O)NCC(=O)N)C(N)Cc1ccccc1

InChI:

InChI=1/C13H18N4O3/c14-10(6-9-4-2-1-3-5-9)13(20)17-8-12(19)16-7-11(15)18/h1-5,10H,6-8,14H2,(H2,15,18)(H,16,19)(H,17,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3042 kcal/mol

Physical Properties
Molecular Weight: 278.312 g/mol	logS: -1.73497	SlogP: -1.72593	Reactive groups: 0

Topological Properties
Globularity: 0.021431	Sterimol/B1: 2.94889	Sterimol/B2: 3.12303	Sterimol/B3: 3.22304
Sterimol/B4: 5.94279	Sterimol/L: 18.4662

Surface and Volume Properties
Accessible surface: 538.229	Positive charged surface: 350.112	Negative charged surface: 188.116	Volume: 264.25
Hydrophobic surface: 287.265	Hydrophilic surface: 250.964

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

MMs03924856
SIAL-ZINC04762787