MMsINC Database Search


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MMsINC code: MMs01300662

Type: Neutral
Formula: C₁₇H₁₉N₅O₂

SMILES:

O(C)c1cc(ccc1OC)C1N=C(N=C(N)N1c1ccccc1)N

InChI:

InChI=1/C17H19N5O2/c1-23-13-9-8-11(10-14(13)24-2)15-20-16(18)21-17(19)22(15)12-6-4-3-5-7-12/h3-10,15H,1-2H3,(H4,18,19,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6122 kcal/mol

Physical Properties
Molecular Weight: 325.372 g/mol	logS: -3.85048	SlogP: 1.9475	Reactive groups: 0

Topological Properties
Globularity: 0.16756	Sterimol/B1: 2.02998	Sterimol/B2: 4.19031	Sterimol/B3: 4.33608
Sterimol/B4: 9.85418	Sterimol/L: 14.099

Surface and Volume Properties
Accessible surface: 567.211	Positive charged surface: 407.53	Negative charged surface: 159.681	Volume: 309.25
Hydrophobic surface: 398.676	Hydrophilic surface: 168.535

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.