MMsINC Database Search


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MMsINC code: MMs00823848

Type: Neutral
Formula: C₁₇H₁₄N₆

SMILES:

[nH]1c2c(cc(cc2)C)c2nnc(nc12)N\N=C\c1ccccc1

InChI:

InChI=1/C17H14N6/c1-11-7-8-14-13(9-11)15-16(19-14)20-17(23-21-15)22-18-10-12-5-3-2-4-6-12/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)=91.0946 kcal/mol

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

Topological Properties
Globularity: 0.00162014	Sterimol/B1: 2.10444	Sterimol/B2: 2.3956	Sterimol/B3: 2.51228
Sterimol/B4: 6.69023	Sterimol/L: 18.9969

Surface and Volume Properties
Accessible surface: 571.844	Positive charged surface: 330.747	Negative charged surface: 235.468	Volume: 290.625
Hydrophobic surface: 426.576	Hydrophilic surface: 145.268

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.