MMsINC Database Search


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MMsINC code: MMs02198996

Type: Neutral
Formula: C₁₅H₂₁N₅O₄

SMILES:

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

InChI:

InChI=1/C15H21N5O4/c1-18-12-11(13(23)17-15(18)24)20(9-6-10(21)22)14(16-12)19-7-4-2-3-5-8-19/h2-9H2,1H3,(H,21,22)(H,17,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2087 kcal/mol

Physical Properties
Molecular Weight: 335.364 g/mol	logS: -2.15715	SlogP: 1.3042	Reactive groups: 0

Topological Properties
Globularity: 0.132168	Sterimol/B1: 2.09314	Sterimol/B2: 3.26974	Sterimol/B3: 4.37829
Sterimol/B4: 9.87101	Sterimol/L: 13.977

Surface and Volume Properties
Accessible surface: 540.801	Positive charged surface: 392.722	Negative charged surface: 148.079	Volume: 301.625
Hydrophobic surface: 312.865	Hydrophilic surface: 227.936

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

MMs02198997
NANOSIN-ZINC01518766