MMsINC Database Search


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MMsINC code: MMs02115165

Type: Neutral
Formula: C₁₉H₁₉N₅O

SMILES:

O=C(N\N=C(/C)\c1ccc(cc1)C)c1ncn(c1)-c1nc(ccc1)C

InChI:

InChI=1/C19H19N5O/c1-13-7-9-16(10-8-13)15(3)22-23-19(25)17-11-24(12-20-17)18-6-4-5-14(2)21-18/h4-12H,1-3H3,(H,23,25)/b22-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.556 kcal/mol

Physical Properties
Molecular Weight: 333.395 g/mol	logS: -4.15975	SlogP: 3.03814	Reactive groups: 0

Topological Properties
Globularity: 0.0154241	Sterimol/B1: 2.03151	Sterimol/B2: 2.71682	Sterimol/B3: 2.96743
Sterimol/B4: 9.00314	Sterimol/L: 17.6522

Surface and Volume Properties
Accessible surface: 622.363	Positive charged surface: 379.257	Negative charged surface: 243.106	Volume: 326.375
Hydrophobic surface: 522.041	Hydrophilic surface: 100.322

Pharmacophoric Properties
Hydrogen bond donors: 1	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.