MMsINC Database Search


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MMsINC code: MMs03251508

Type: Neutral
Formula: C₁₃H₁₃N₅O₄

SMILES:

O(\N=C(/C(=N\OC(=O)C)/N)\c1[nH]c2c(n1)cccc2)C(=O)C

InChI:

InChI=1/C13H13N5O4/c1-7(19)21-17-11(12(14)18-22-8(2)20)13-15-9-5-3-4-6-10(9)16-13/h3-6H,1-2H3,(H2,14,18)(H,15,16)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.093 kcal/mol

Physical Properties
Molecular Weight: 303.278 g/mol	logS: -3.28125	SlogP: 0.6654	Reactive groups: 0

Topological Properties
Globularity: 0.0104371	Sterimol/B1: 2.40733	Sterimol/B2: 2.42018	Sterimol/B3: 2.85156
Sterimol/B4: 10.0758	Sterimol/L: 14.5443

Surface and Volume Properties
Accessible surface: 546.275	Positive charged surface: 335.334	Negative charged surface: 210.941	Volume: 265.125
Hydrophobic surface: 356.001	Hydrophilic surface: 190.274

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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: no related molecules available.