MMsINC Database Search


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MMsINC code: MMs02315434

Type: Neutral
Formula: C₁₁H₁₃N₅

SMILES:

n1c(Nc2ccc(cc2)C)cc(nc1N)N

InChI:

InChI=1/C11H13N5/c1-7-2-4-8(5-3-7)14-10-6-9(12)15-11(13)16-10/h2-6H,1H3,(H5,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.689358 kcal/mol

Physical Properties
Molecular Weight: 215.26 g/mol	logS: -3.048	SlogP: 1.69302	Reactive groups: 0

Topological Properties
Globularity: 0.0261733	Sterimol/B1: 2.6306	Sterimol/B2: 2.69139	Sterimol/B3: 4.15226
Sterimol/B4: 4.77894	Sterimol/L: 14.0799

Surface and Volume Properties
Accessible surface: 441.938	Positive charged surface: 301.215	Negative charged surface: 140.723	Volume: 208.375
Hydrophobic surface: 243.5	Hydrophilic surface: 198.438

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.