MMsINC Database Search


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MMsINC code: MMs03135454

Type: Neutral
Formula: C₁₃H₁₅N₅O₂

SMILES:

O=C1NC(=NC(N)=C1N(Cc1ccccc1)C(=O)C)N

InChI:

InChI=1/C13H15N5O2/c1-8(19)18(7-9-5-3-2-4-6-9)10-11(14)16-13(15)17-12(10)20/h2-6H,7H2,1H3,(H5,14,15,16,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7987 kcal/mol

Physical Properties
Molecular Weight: 273.296 g/mol	logS: -2.56732	SlogP: -0.1262	Reactive groups: 0

Topological Properties
Globularity: 0.252865	Sterimol/B1: 2.44167	Sterimol/B2: 2.4676	Sterimol/B3: 5.76501
Sterimol/B4: 7.45965	Sterimol/L: 12.6758

Surface and Volume Properties
Accessible surface: 474.5	Positive charged surface: 304.907	Negative charged surface: 169.592	Volume: 250.875
Hydrophobic surface: 250.993	Hydrophilic surface: 223.507

Pharmacophoric Properties
Hydrogen bond donors: 3	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.