MMsINC Database Search


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MMsINC code: MMs03924777

Type: Ionized
Formula: C₉H₁₉N₄O₃+

SMILES:

O=C(NCC(=O)NCC(=O)N)C([NH3+])C(C)C

InChI:

InChI=1/C9H18N4O3/c1-5(2)8(11)9(16)13-4-7(15)12-3-6(10)14/h5,8H,3-4,11H2,1-2H3,(H2,10,14)(H,12,15)(H,13,16)/p+1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0953 kcal/mol

Physical Properties
Molecular Weight: 231.276 g/mol	logS: -0.61196	SlogP: -3.0294	Reactive groups: 0

Topological Properties
Globularity: 0.0554352	Sterimol/B1: 2.08206	Sterimol/B2: 3.62696	Sterimol/B3: 4.43508
Sterimol/B4: 4.83	Sterimol/L: 15.7369

Surface and Volume Properties
Accessible surface: 482.74	Positive charged surface: 352.856	Negative charged surface: 129.885	Volume: 225.125
Hydrophobic surface: 184.761	Hydrophilic surface: 297.979

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03924776
SIAL-ZINC04760804