MMsINC Database Search


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MMsINC code: MMs02290049

Type: Neutral
Formula: C₁₃H₁₁N₅O₃

SMILES:

O=C1NC(=Nc2[nH]cnc12)Nc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C13H11N5O3/c1-21-12(20)7-2-4-8(5-3-7)16-13-17-10-9(11(19)18-13)14-6-15-10/h2-6H,1H3,(H3,14,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0997 kcal/mol

Physical Properties
Molecular Weight: 285.263 g/mol	logS: -3.30666	SlogP: 1.0393	Reactive groups: 0

Topological Properties
Globularity: 0.0218247	Sterimol/B1: 2.23319	Sterimol/B2: 3.19559	Sterimol/B3: 4.16732
Sterimol/B4: 5.08701	Sterimol/L: 15.9507

Surface and Volume Properties
Accessible surface: 499.195	Positive charged surface: 338.112	Negative charged surface: 161.083	Volume: 246.75
Hydrophobic surface: 304.559	Hydrophilic surface: 194.636

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.