MMsINC Database Search


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MMsINC code: MMs02817590

Type: Neutral
Formula: C₁₃H₁₅N₅O₃

SMILES:

O=C1N(C)C(=O)NC(NNc2ccc(NC(=O)C)cc2)=C1

InChI:

InChI=1/C13H15N5O3/c1-8(19)14-9-3-5-10(6-4-9)16-17-11-7-12(20)18(2)13(21)15-11/h3-7,16-17H,1-2H3,(H,14,19)(H,15,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8094 kcal/mol

Physical Properties
Molecular Weight: 289.295 g/mol	logS: -1.97779	SlogP: 0.5845	Reactive groups: 0

Topological Properties
Globularity: 0.00726836	Sterimol/B1: 2.20663	Sterimol/B2: 2.73864	Sterimol/B3: 3.89066
Sterimol/B4: 3.98188	Sterimol/L: 18.1832

Surface and Volume Properties
Accessible surface: 517.546	Positive charged surface: 323.384	Negative charged surface: 194.162	Volume: 258.875
Hydrophobic surface: 322.252	Hydrophilic surface: 195.294

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.