MMsINC Database Search


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MMsINC code: MMs00405695

Type: Neutral
Formula: C₁₉H₁₈N₆O₂

SMILES:

O(C)c1ccc(NC2=NC(N3C(N2)=NC(=CC3=O)C)c2cccnc2)cc1

InChI:

InChI=1/C19H18N6O2/c1-12-10-16(26)25-17(13-4-3-9-20-11-13)23-18(24-19(25)21-12)22-14-5-7-15(27-2)8-6-14/h3-11,17H,1-2H3,(H2,21,22,23,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9635 kcal/mol

Physical Properties
Molecular Weight: 362.393 g/mol	logS: -3.44486	SlogP: 2.3576	Reactive groups: 0

Topological Properties
Globularity: 0.0972591	Sterimol/B1: 2.19782	Sterimol/B2: 3.37494	Sterimol/B3: 4.99988
Sterimol/B4: 9.77241	Sterimol/L: 17.1781

Surface and Volume Properties
Accessible surface: 608.507	Positive charged surface: 412.551	Negative charged surface: 195.956	Volume: 336
Hydrophobic surface: 482.325	Hydrophilic surface: 126.182

Pharmacophoric Properties
Hydrogen bond donors: 2	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.