MMsINC Database Search


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MMsINC code: MMs00120090

Type: Neutral
Formula: C₁₄H₁₉N₅O₄

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(O)=O)N1CCCCCC1)C

InChI:

InChI=1/C14H19N5O4/c1-17-11-10(12(22)16-14(17)23)19(8-9(20)21)13(15-11)18-6-4-2-3-5-7-18/h2-8H2,1H3,(H,20,21)(H,16,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8153 kcal/mol

Physical Properties
Molecular Weight: 321.337 g/mol	logS: -2.27523	SlogP: 0.9141	Reactive groups: 0

Topological Properties
Globularity: 0.0696767	Sterimol/B1: 2.19922	Sterimol/B2: 2.90098	Sterimol/B3: 3.47733
Sterimol/B4: 8.5473	Sterimol/L: 14.0057

Surface and Volume Properties
Accessible surface: 513.016	Positive charged surface: 378.21	Negative charged surface: 134.806	Volume: 279.875
Hydrophobic surface: 293.042	Hydrophilic surface: 219.974

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00120091
ASINEX-ZINC00334518