MMsINC Database Search


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MMsINC code: MMs01852276

Type: Neutral
Formula: C₁₇H₁₇N₅O₂

SMILES:

o1c(nc(C#N)c1NCCCn1ccnc1)-c1ccccc1OC

InChI:

InChI=1/C17H17N5O2/c1-23-15-6-3-2-5-13(15)16-21-14(11-18)17(24-16)20-7-4-9-22-10-8-19-12-22/h2-3,5-6,8,10,12,20H,4,7,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6766 kcal/mol

Physical Properties
Molecular Weight: 323.356 g/mol	logS: -4.04136	SlogP: 3.18698	Reactive groups: 0

Topological Properties
Globularity: 0.0214883	Sterimol/B1: 3.47671	Sterimol/B2: 3.74159	Sterimol/B3: 4.98036
Sterimol/B4: 7.04129	Sterimol/L: 18.3957

Surface and Volume Properties
Accessible surface: 618.713	Positive charged surface: 449.027	Negative charged surface: 169.686	Volume: 311.125
Hydrophobic surface: 443.703	Hydrophilic surface: 175.01

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.