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MMsINC code: MMs01829541

Type: Ionized
Formula: C₁₆H₂₁N₆O₅-

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC)N1CCN(CC1)C(=O)CCC(=O)[O-])C

InChI:

InChI=1/C16H22N6O5/c1-3-22-12-13(19(2)16(27)18-14(12)26)17-15(22)21-8-6-20(7-9-21)10(23)4-5-11(24)25/h3-9H2,1-2H3,(H,24,25)(H,18,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.77424 kcal/mol

Physical Properties
Molecular Weight: 377.381 g/mol	logS: -1.88623	SlogP: -1.3523	Reactive groups: 0

Topological Properties
Globularity: 0.0367976	Sterimol/B1: 2.38324	Sterimol/B2: 2.85286	Sterimol/B3: 3.89623
Sterimol/B4: 8.00023	Sterimol/L: 19.2674

Surface and Volume Properties
Accessible surface: 605.142	Positive charged surface: 423.284	Negative charged surface: 181.857	Volume: 333.875
Hydrophobic surface: 306.978	Hydrophilic surface: 298.164

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01829540
IBS-ZINC02311352