MMsINC Database Search


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MMsINC code: MMs01717724

Type: Neutral
Formula: C₁₈H₁₉N₅O₂

SMILES:

O=C(Nc1cccc(C)c1C)CNC(=O)Cn1nnc2c1cccc2

InChI:

InChI=1/C18H19N5O2/c1-12-6-5-8-14(13(12)2)20-17(24)10-19-18(25)11-23-16-9-4-3-7-15(16)21-22-23/h3-9H,10-11H2,1-2H3,(H,19,25)(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5749 kcal/mol

Physical Properties
Molecular Weight: 337.383 g/mol	logS: -3.85406	SlogP: 2.06944	Reactive groups: 0

Topological Properties
Globularity: 0.0391551	Sterimol/B1: 3.39005	Sterimol/B2: 3.71356	Sterimol/B3: 4.3116
Sterimol/B4: 5.36925	Sterimol/L: 19.6906

Surface and Volume Properties
Accessible surface: 603.398	Positive charged surface: 348.12	Negative charged surface: 255.278	Volume: 319.75
Hydrophobic surface: 464.051	Hydrophilic surface: 139.347

Pharmacophoric Properties
Hydrogen bond donors: 2	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.