MMsINC Database Search


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MMsINC code: MMs01278668

Type: Neutral
Formula: C₁₉H₁₉N₅O₂

SMILES:

O=C(N1CCN(CC1)c1ncccc1)c1ccc(NC(=O)CC#N)cc1

InChI:

InChI=1/C19H19N5O2/c20-9-8-18(25)22-16-6-4-15(5-7-16)19(26)24-13-11-23(12-14-24)17-3-1-2-10-21-17/h1-7,10H,8,11-14H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.223 kcal/mol

Physical Properties
Molecular Weight: 349.394 g/mol	logS: -2.81011	SlogP: 1.89618	Reactive groups: 0

Topological Properties
Globularity: 0.0389869	Sterimol/B1: 3.19814	Sterimol/B2: 3.74149	Sterimol/B3: 4.30369
Sterimol/B4: 5.45635	Sterimol/L: 20.6919

Surface and Volume Properties
Accessible surface: 624.016	Positive charged surface: 417.422	Negative charged surface: 206.594	Volume: 329.5
Hydrophobic surface: 442.843	Hydrophilic surface: 181.173

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.