MMsINC Database Search


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MMsINC code: MMs00903708

Type: Neutral
Formula: C₁₄H₁₂N₆

SMILES:

[nH]1c2c(c3nnc(nc13)-n1nc(cc1C)C)cccc2

InChI:

InChI=1/C14H12N6/c1-8-7-9(2)20(19-8)14-16-13-12(17-18-14)10-5-3-4-6-11(10)15-13/h3-7H,1-2H3,(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2771 kcal/mol

Physical Properties
Molecular Weight: 264.292 g/mol	logS: -4.53287	SlogP: 2.30864	Reactive groups: 0

Topological Properties
Globularity: 0.00608152	Sterimol/B1: 2.38864	Sterimol/B2: 2.51218	Sterimol/B3: 2.51382
Sterimol/B4: 6.45897	Sterimol/L: 16.04

Surface and Volume Properties
Accessible surface: 494.425	Positive charged surface: 286.148	Negative charged surface: 202.649	Volume: 247.5
Hydrophobic surface: 387.239	Hydrophilic surface: 107.186

Pharmacophoric Properties
Hydrogen bond donors: 2	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.