MMsINC Database Search


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MMsINC code: MMs02315524

Type: Neutral
Formula: C₁₁H₁₄N₆

SMILES:

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

InChI:

InChI=1/C11H14N6/c1-6-3-2-4-7(5-6)15-10-8(12)9(13)16-11(14)17-10/h2-5H,12H2,1H3,(H5,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1422 kcal/mol

Physical Properties
Molecular Weight: 230.275 g/mol	logS: -2.76888	SlogP: 1.27522	Reactive groups: 0

Topological Properties
Globularity: 0.0456259	Sterimol/B1: 2.30597	Sterimol/B2: 3.39251	Sterimol/B3: 3.60842
Sterimol/B4: 6.20156	Sterimol/L: 13.1067

Surface and Volume Properties
Accessible surface: 439.085	Positive charged surface: 306.348	Negative charged surface: 132.737	Volume: 219.625
Hydrophobic surface: 216.223	Hydrophilic surface: 222.862

Pharmacophoric Properties
Hydrogen bond donors: 4	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.