MMsINC Database Search


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MMsINC code: MMs01978498

Type: Neutral
Formula: C₁₂H₁₅N₅O₄

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(O)=O)N1CCCC1)C

InChI:

InChI=1/C12H15N5O4/c1-15-9-8(10(20)14-12(15)21)17(6-7(18)19)11(13-9)16-4-2-3-5-16/h2-6H2,1H3,(H,18,19)(H,14,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0895 kcal/mol

Physical Properties
Molecular Weight: 293.283 g/mol	logS: -1.87169	SlogP: 0.1339	Reactive groups: 0

Topological Properties
Globularity: 0.105484	Sterimol/B1: 2.01952	Sterimol/B2: 3.22264	Sterimol/B3: 3.57808
Sterimol/B4: 8.82037	Sterimol/L: 12.8812

Surface and Volume Properties
Accessible surface: 486.274	Positive charged surface: 354.427	Negative charged surface: 131.848	Volume: 249.75
Hydrophobic surface: 249.73	Hydrophilic surface: 236.544

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

MMs01978499
IFLAB-ZINC00409554