MMsINC Database Search


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MMsINC code: MMs00612519

Type: Neutral
Formula: C₁₉H₂₃N₅O

SMILES:

O1C(CN(CC1C)c1ncnc2n(ncc12)-c1ccc(cc1C)C)C

InChI:

InChI=1/C19H23N5O/c1-12-5-6-17(13(2)7-12)24-19-16(8-22-24)18(20-11-21-19)23-9-14(3)25-15(4)10-23/h5-8,11,14-15H,9-10H2,1-4H3/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.884 kcal/mol

Physical Properties
Molecular Weight: 337.427 g/mol	logS: -4.87179	SlogP: 3.04594	Reactive groups: 0

Topological Properties
Globularity: 0.0363545	Sterimol/B1: 3.13176	Sterimol/B2: 3.29285	Sterimol/B3: 4.49888
Sterimol/B4: 5.0548	Sterimol/L: 18.222

Surface and Volume Properties
Accessible surface: 593.201	Positive charged surface: 420.341	Negative charged surface: 169.682	Volume: 332.625
Hydrophobic surface: 472.787	Hydrophilic surface: 120.414

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.