MMsINC Database Search


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MMsINC code: MMs02388354

Type: Neutral
Formula: C₁₁H₁₀N₆

SMILES:

[nH]1ncc2c1ncnc2N(C)c1ncccc1

InChI:

InChI=1/C11H10N6/c1-17(9-4-2-3-5-12-9)11-8-6-15-16-10(8)13-7-14-11/h2-7H,1H3,(H,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5428 kcal/mol

Physical Properties
Molecular Weight: 226.243 g/mol	logS: -2.45061	SlogP: 1.5158	Reactive groups: 0

Topological Properties
Globularity: 0.00906756	Sterimol/B1: 2.02242	Sterimol/B2: 2.2123	Sterimol/B3: 2.49824
Sterimol/B4: 7.06606	Sterimol/L: 13.1431

Surface and Volume Properties
Accessible surface: 407.033	Positive charged surface: 302.75	Negative charged surface: 99.1492	Volume: 205.75
Hydrophobic surface: 275.77	Hydrophilic surface: 131.263

Pharmacophoric Properties
Hydrogen bond donors: 3	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.