MMsINC Database Search


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MMsINC code: MMs02331955

Type: Neutral
Formula: C₁₄H₁₄N₆

SMILES:

n1c2c(ncnc2NCc2ccccc2)nnc1CC

InChI:

InChI=1/C14H14N6/c1-2-11-18-12-13(16-9-17-14(12)20-19-11)15-8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,15,16,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0764 kcal/mol

Physical Properties
Molecular Weight: 266.308 g/mol	logS: -3.36052	SlogP: 2.25567	Reactive groups: 0

Topological Properties
Globularity: 0.0873681	Sterimol/B1: 2.54525	Sterimol/B2: 2.99513	Sterimol/B3: 4.33441
Sterimol/B4: 9.05637	Sterimol/L: 13.3422

Surface and Volume Properties
Accessible surface: 513.535	Positive charged surface: 328.914	Negative charged surface: 184.621	Volume: 254.25
Hydrophobic surface: 340.784	Hydrophilic surface: 172.751

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.