MMsINC Database Search


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MMsINC code: MMs03411172

Type: Neutral
Formula: C₁₇H₁₆N₆O

SMILES:

O=C1N(c2ccc(nc2N(c2ncccc12)CC)C1N=CN=C1)C

InChI:

InChI=1/C17H16N6O/c1-3-23-15-11(5-4-8-19-15)17(24)22(2)14-7-6-12(21-16(14)23)13-9-18-10-20-13/h4-10,13H,3H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.546 kcal/mol

Physical Properties
Molecular Weight: 320.356 g/mol	logS: -2.5691	SlogP: 2.4739	Reactive groups: 0

Topological Properties
Globularity: 0.287116	Sterimol/B1: 2.55488	Sterimol/B2: 4.90706	Sterimol/B3: 5.85655
Sterimol/B4: 6.99162	Sterimol/L: 13.4159

Surface and Volume Properties
Accessible surface: 538.11	Positive charged surface: 392.202	Negative charged surface: 145.908	Volume: 298.375
Hydrophobic surface: 377.903	Hydrophilic surface: 160.207

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.