MMsINC Database Search


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MMsINC code: MMs02315522

Type: Neutral
Formula: C₁₁H₁₃N₅

SMILES:

n1c(Nc2cc(ccc2)C)cc(nc1N)N

InChI:

InChI=1/C11H13N5/c1-7-3-2-4-8(5-7)14-10-6-9(12)15-11(13)16-10/h2-6H,1H3,(H5,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.731441 kcal/mol

Physical Properties
Molecular Weight: 215.26 g/mol	logS: -3.048	SlogP: 1.69302	Reactive groups: 0

Topological Properties
Globularity: 0.0351731	Sterimol/B1: 2.26587	Sterimol/B2: 2.99941	Sterimol/B3: 3.53533
Sterimol/B4: 5.45131	Sterimol/L: 13.8868

Surface and Volume Properties
Accessible surface: 436.349	Positive charged surface: 296.873	Negative charged surface: 139.476	Volume: 208.5
Hydrophobic surface: 239.511	Hydrophilic surface: 196.838

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.