MMsINC Database Search


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MMsINC code: MMs02182805

Type: Neutral
Formula: C₁₁H₁₁N₅

SMILES:

[nH]1c2c(c3c(nc(nc3N)N)cc2)cc1C

InChI:

InChI=1/C11H11N5/c1-5-4-6-7(14-5)2-3-8-9(6)10(12)16-11(13)15-8/h2-4,14H,1H3,(H4,12,13,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.0383 kcal/mol

Physical Properties
Molecular Weight: 213.244 g/mol	logS: -3.09247	SlogP: 1.58392	Reactive groups: 0

Topological Properties
Globularity: 0.00757715	Sterimol/B1: 2.11068	Sterimol/B2: 2.5126	Sterimol/B3: 3.9029
Sterimol/B4: 5.66914	Sterimol/L: 13.2351

Surface and Volume Properties
Accessible surface: 408.17	Positive charged surface: 264.402	Negative charged surface: 132.421	Volume: 196.5
Hydrophobic surface: 203.617	Hydrophilic surface: 204.553

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.