MMsINC Database Search


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MMsINC code: MMs02228205

Type: Neutral
Formula: C₁₁H₁₆N₆

SMILES:

N=1C(N(c2cc(N)ccc2)C(=NC=1N)N)(C)C

InChI:

InChI=1/C11H16N6/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-4-7(12)6-8/h3-6H,12H2,1-2H3,(H4,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.27321 kcal/mol

Physical Properties
Molecular Weight: 232.291 g/mol	logS: -2.53235	SlogP: 0.4543	Reactive groups: 0

Topological Properties
Globularity: 0.278893	Sterimol/B1: 2.25308	Sterimol/B2: 3.18103	Sterimol/B3: 4.98041
Sterimol/B4: 6.52263	Sterimol/L: 12.1774

Surface and Volume Properties
Accessible surface: 445.705	Positive charged surface: 316.435	Negative charged surface: 129.269	Volume: 227
Hydrophobic surface: 192.863	Hydrophilic surface: 252.842

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.