MMsINC Database Search


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MMsINC code: MMs02309282

Type: Neutral
Formula: C₁₁H₁₃N₅

SMILES:

n1c(nc(nc1NC)NC)-c1ccccc1

InChI:

InChI=1/C11H13N5/c1-12-10-14-9(15-11(13-2)16-10)8-6-4-3-5-7-8/h3-7H,1-2H3,(H2,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-34.7063 kcal/mol

Physical Properties
Molecular Weight: 215.26 g/mol	logS: -3.93226	SlogP: 1.622	Reactive groups: 0

Topological Properties
Globularity: 0.0103256	Sterimol/B1: 2.37436	Sterimol/B2: 2.37634	Sterimol/B3: 2.51267
Sterimol/B4: 7.20488	Sterimol/L: 12.9356

Surface and Volume Properties
Accessible surface: 453.909	Positive charged surface: 337.917	Negative charged surface: 109.741	Volume: 212.75
Hydrophobic surface: 354.534	Hydrophilic surface: 99.375

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