MMsINC Database Search


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MMsINC code: MMs00144338

Type: Neutral
Formula: C₁₈H₂₃N₅O₄

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(O)CO)N(Cc1ccccc1)C)C

InChI:

InChI=1/C18H23N5O4/c1-20(9-12-7-5-4-6-8-12)17-19-15-14(23(17)10-13(25)11-24)16(26)22(3)18(27)21(15)2/h4-8,13,24-25H,9-11H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9338 kcal/mol

Physical Properties
Molecular Weight: 373.413 g/mol	logS: -2.5803	SlogP: 1.0473	Reactive groups: 0

Topological Properties
Globularity: 0.0905404	Sterimol/B1: 2.1352	Sterimol/B2: 3.00799	Sterimol/B3: 4.81952
Sterimol/B4: 10.9822	Sterimol/L: 16.8197

Surface and Volume Properties
Accessible surface: 617.606	Positive charged surface: 464.035	Negative charged surface: 153.572	Volume: 346.25
Hydrophobic surface: 461.61	Hydrophilic surface: 155.996

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.