MMsINC Database Search


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MMsINC code: MMs02819633

Type: Neutral
Formula: C₁₁H₁₃N₅

SMILES:

n1c(cc(nc1N(C)C)N)-c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.6287 kcal/mol

Physical Properties
Molecular Weight: 215.26 g/mol	logS: -1.98607	SlogP: 1.1868	Reactive groups: 0

Topological Properties
Globularity: 0.0128297	Sterimol/B1: 2.21675	Sterimol/B2: 2.37626	Sterimol/B3: 2.51326
Sterimol/B4: 7.83016	Sterimol/L: 12.9919

Surface and Volume Properties
Accessible surface: 436.162	Positive charged surface: 353.175	Negative charged surface: 77.3949	Volume: 214.25
Hydrophobic surface: 318.287	Hydrophilic surface: 117.875

Pharmacophoric Properties
Hydrogen bond donors: 1	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.