MMsINC Database Search


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MMsINC code: MMs00326535

Type: Neutral
Formula: C₁₇H₁₄N₆

SMILES:

[nH]1c2c(c3nnc(nc13)N\N=C\c1ccc(cc1)C)cccc2

InChI:

InChI=1/C17H14N6/c1-11-6-8-12(9-7-11)10-18-22-17-20-16-15(21-23-17)13-4-2-3-5-14(13)19-16/h2-10H,1H3,(H2,19,20,22,23)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0823 kcal/mol

Physical Properties
Molecular Weight: 302.341 g/mol	logS: -5.84813	SlogP: 3.26052	Reactive groups: 0

Topological Properties
Globularity: 0.00154584	Sterimol/B1: 2.10225	Sterimol/B2: 2.51209	Sterimol/B3: 2.83188
Sterimol/B4: 5.64475	Sterimol/L: 19.7379

Surface and Volume Properties
Accessible surface: 572.077	Positive charged surface: 327.714	Negative charged surface: 238.276	Volume: 289.125
Hydrophobic surface: 426.111	Hydrophilic surface: 145.966

Pharmacophoric Properties
Hydrogen bond donors: 3	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.