MMsINC Database Search


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MMsINC code: MMs02244305

Type: Neutral
Formula: C₁₁H₁₃N₅

SMILES:

n1c(C)c(-c2ccc(N)cc2)c(nc1N)N

InChI:

InChI=1/C11H13N5/c1-6-9(10(13)16-11(14)15-6)7-2-4-8(12)5-3-7/h2-5H,12H2,1H3,(H4,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.3396 kcal/mol

Physical Properties
Molecular Weight: 215.26 g/mol	logS: -3.10315	SlogP: 1.19862	Reactive groups: 0

Topological Properties
Globularity: 0.0801407	Sterimol/B1: 2.09566	Sterimol/B2: 2.64553	Sterimol/B3: 3.73335
Sterimol/B4: 6.94508	Sterimol/L: 13.61

Surface and Volume Properties
Accessible surface: 426.241	Positive charged surface: 300.992	Negative charged surface: 123.563	Volume: 207.375
Hydrophobic surface: 198.165	Hydrophilic surface: 228.076

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.