MMsINC Database Search


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MMsINC code: MMs02314268

Type: Neutral
Formula: C₁₁H₁₃N₅

SMILES:

n1c(N(C)c2ccccc2)cc(nc1N)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.59025 kcal/mol

Physical Properties
Molecular Weight: 215.26 g/mol	logS: -2.70503	SlogP: 1.4089	Reactive groups: 0

Topological Properties
Globularity: 0.10046	Sterimol/B1: 1.969	Sterimol/B2: 3.3894	Sterimol/B3: 3.54925
Sterimol/B4: 7.62857	Sterimol/L: 13.0922

Surface and Volume Properties
Accessible surface: 438.856	Positive charged surface: 314.767	Negative charged surface: 124.09	Volume: 210.5
Hydrophobic surface: 258.645	Hydrophilic surface: 180.211

Pharmacophoric Properties
Hydrogen bond donors: 2	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.