MMsINC Database Search


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MMsINC code: MMs01253033

Type: Neutral
Formula: C₂₀H₁₇N₅O₂

SMILES:

O(C(=O)c1c2c(nc(c1)-c1ccncc1)n(nc2C)-c1ncccc1)CC

InChI:

InChI=1/C20H17N5O2/c1-3-27-20(26)15-12-16(14-7-10-21-11-8-14)23-19-18(15)13(2)24-25(19)17-6-4-5-9-22-17/h4-12H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.48 kcal/mol

Physical Properties
Molecular Weight: 359.389 g/mol	logS: -4.57688	SlogP: 3.36262	Reactive groups: 0

Topological Properties
Globularity: 0.0242822	Sterimol/B1: 2.53916	Sterimol/B2: 3.7965	Sterimol/B3: 5.57324
Sterimol/B4: 8.10061	Sterimol/L: 17.159

Surface and Volume Properties
Accessible surface: 620.502	Positive charged surface: 417.309	Negative charged surface: 192.348	Volume: 340
Hydrophobic surface: 520.122	Hydrophilic surface: 100.38

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.