MMsINC Database Search


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MMsINC code: MMs00264952

Type: Neutral
Formula: C₁₉H₁₇N₅O₂

SMILES:

O(C(=O)C=1C(n2ncnc2NC=1c1ccccc1)c1ncccc1)CC

InChI:

InChI=1/C19H17N5O2/c1-2-26-18(25)15-16(13-8-4-3-5-9-13)23-19-21-12-22-24(19)17(15)14-10-6-7-11-20-14/h3-12,17H,2H2,1H3,(H,21,22,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2611 kcal/mol

Physical Properties
Molecular Weight: 347.378 g/mol	logS: -4.17135	SlogP: 2.7579	Reactive groups: 0

Topological Properties
Globularity: 0.238939	Sterimol/B1: 2.45536	Sterimol/B2: 2.54629	Sterimol/B3: 5.79839
Sterimol/B4: 10.8613	Sterimol/L: 13.5941

Surface and Volume Properties
Accessible surface: 574.117	Positive charged surface: 387.118	Negative charged surface: 186.998	Volume: 325.5
Hydrophobic surface: 434.267	Hydrophilic surface: 139.85

Pharmacophoric Properties
Hydrogen bond donors: 1	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.