MMsINC Database Search


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MMsINC code: MMs00327584

Type: Neutral
Formula: C₁₂H₁₃N₅O₄

SMILES:

O=C1N(C)C(=O)N(c2nc3n(c12)C=C(N3CC(O)=O)C)C

InChI:

InChI=1/C12H13N5O4/c1-6-4-17-8-9(13-11(17)16(6)5-7(18)19)14(2)12(21)15(3)10(8)20/h4H,5H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1264 kcal/mol

Physical Properties
Molecular Weight: 291.267 g/mol	logS: -1.70764	SlogP: 0.2478	Reactive groups: 0

Topological Properties
Globularity: 0.044356	Sterimol/B1: 2.44324	Sterimol/B2: 2.54748	Sterimol/B3: 3.75047
Sterimol/B4: 6.93627	Sterimol/L: 13.6236

Surface and Volume Properties
Accessible surface: 485.697	Positive charged surface: 335.017	Negative charged surface: 150.68	Volume: 248.5
Hydrophobic surface: 285.117	Hydrophilic surface: 200.58

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00327585
ASINEX-ZINC04370644