MMsINC Database Search


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MMsINC code: MMs03488947

Type: Neutral
Formula: C₁₁H₁₉N₅O₄

SMILES:

O=C1NC(CC1)C(=O)NC(CCCN=C(N)N)C(O)=O

InChI:

InChI=1/C11H19N5O4/c12-11(13)14-5-1-2-7(10(19)20)16-9(18)6-3-4-8(17)15-6/h6-7H,1-5H2,(H,15,17)(H,16,18)(H,19,20)(H4,12,13,14)/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.9262 kcal/mol

Physical Properties
Molecular Weight: 285.304 g/mol	logS: -0.88813	SlogP: -2.112	Reactive groups: 0

Topological Properties
Globularity: 0.0544682	Sterimol/B1: 3.0654	Sterimol/B2: 3.21092	Sterimol/B3: 3.52669
Sterimol/B4: 8.21444	Sterimol/L: 15.2432

Surface and Volume Properties
Accessible surface: 532.779	Positive charged surface: 371.041	Negative charged surface: 161.739	Volume: 257.25
Hydrophobic surface: 190.062	Hydrophilic surface: 342.717

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.