MMsINC Database Search


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MMsINC code: MMs02022239

Type: Neutral
Formula: C₁₉H₁₇N₅O₂

SMILES:

O(C(=O)C=1C(n2ncnc2NC=1C)c1ncccc1)Cc1ccccc1

InChI:

InChI=1/C19H17N5O2/c1-13-16(18(25)26-11-14-7-3-2-4-8-14)17(15-9-5-6-10-20-15)24-19(23-13)21-12-22-24/h2-10,12,17H,11H2,1H3,(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)=76.2541 kcal/mol

Physical Properties
Molecular Weight: 347.378 g/mol	logS: -3.8515	SlogP: 3.0673	Reactive groups: 0

Topological Properties
Globularity: 0.124738	Sterimol/B1: 2.28111	Sterimol/B2: 3.2659	Sterimol/B3: 4.71783
Sterimol/B4: 9.14588	Sterimol/L: 15.9863

Surface and Volume Properties
Accessible surface: 580.23	Positive charged surface: 351.381	Negative charged surface: 228.849	Volume: 326.75
Hydrophobic surface: 435.177	Hydrophilic surface: 145.053

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.