MMsINC Database Search


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MMsINC code: MMs00245111

Type: Neutral
Formula: C₁₇H₁₉N₅O₂

SMILES:

O=C(Nc1ncc(NC(=O)c2nccnc2)cc1)C1CCCCC1

InChI:

InChI=1/C17H19N5O2/c23-16(12-4-2-1-3-5-12)22-15-7-6-13(10-20-15)21-17(24)14-11-18-8-9-19-14/h6-12H,1-5H2,(H,21,24)(H,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9613 kcal/mol

Physical Properties
Molecular Weight: 325.372 g/mol	logS: -2.10124	SlogP: 2.6427	Reactive groups: 0

Topological Properties
Globularity: 0.0188374	Sterimol/B1: 2.77608	Sterimol/B2: 2.9611	Sterimol/B3: 3.29059
Sterimol/B4: 4.83903	Sterimol/L: 20.5844

Surface and Volume Properties
Accessible surface: 587.976	Positive charged surface: 456.564	Negative charged surface: 131.411	Volume: 306.375
Hydrophobic surface: 461.158	Hydrophilic surface: 126.818

Pharmacophoric Properties
Hydrogen bond donors: 2	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.