MMsINC Database Search


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MMsINC code: MMs00070944

Type: Neutral
Formula: C₁₁H₁₂N₆O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(-n3ccnc3)n(c12)C)C

InChI:

InChI=1/C11H12N6O2/c1-14-7-8(13-10(14)17-5-4-12-6-17)15(2)11(19)16(3)9(7)18/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.99138 kcal/mol

Physical Properties
Molecular Weight: 260.257 g/mol	logS: -1.61216	SlogP: 0.6068	Reactive groups: 0

Topological Properties
Globularity: 0.0196655	Sterimol/B1: 2.18467	Sterimol/B2: 2.33475	Sterimol/B3: 2.73461
Sterimol/B4: 7.02281	Sterimol/L: 13.9204

Surface and Volume Properties
Accessible surface: 448.794	Positive charged surface: 359.971	Negative charged surface: 88.8234	Volume: 228.125
Hydrophobic surface: 325.685	Hydrophilic surface: 123.109

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.